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Mathematical Modeling

of Semiconductor Devices
Prof. Dr. Ansgar J¨
ungel
Fachbereich Mathematik und Statistik
Universit¨at Konstanz
Preliminary version

Contents
1 Introduction

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2 Some Semiconductor Physics
2.1 Semiconductor crystals . . . . . . . . . . . . . . . . . . . . . . . .
2.2 Mean electron velocity and effective mass approximation . . . . .
2.3 Semiconductor statistics . . . . . . . . . . . . . . . . . . . . . . .

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3 Classical Kinetic Transport Models
3.1 The Liouville equation . . . . . . .
3.2 The Vlasov equation . . . . . . . .
3.3 The Boltzmann equation . . . . . .
3.4 Extensions . . . . . . . . . . . . . .

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4 Quantum Kinetic Transport Equations
4.1 The Wigner equation . . . . . . . . . . . . . . . . . . . . . . . . .
4.2 The quantum Vlasov and quantum Boltzmann equation . . . . . .

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5 From Kinetic to Fluiddynamical Models
5.1 The drift-diffusion equations: first derivation . . .
5.2 The drift-diffusion equations: second derivation .
5.3 The hydrodynamic equations . . . . . . . . . . . .
5.4 The Spherical Harmonic Expansion (SHE) model
5.5 The energy-transport equations . . . . . . . . . .
5.6 Relaxation-time limits . . . . . . . . . . . . . . .
5.7 The extended hydrodynamic model . . . . . . . .

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6 The
6.1
6.2
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Drift-Diffusion Equations
Thermal equilibrium state and boundary conditions
Scaling of the equations . . . . . . . . . . . . . . .
Static current-voltage characteristic of a diode . . .
Numerical discretization of the stationary equations

7 The
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7.2
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Energy-Transport Equations
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Symmetrization and entropy . . . . . . . . . . . . . . . . . . . . . 132
A drift-diffusion formulation . . . . . . . . . . . . . . . . . . . . . 136
A non-parabolic band approximation . . . . . . . . . . . . . . . . 140

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8 From Kinetic to Quantum Hydrodynamic Models
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8.1 The quantum hydrodynamic equations: first derivation . . . . . . 143
8.2 The quantum hydrodynamic equations: second derivation . . . . . 147
8.3 Extensions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 153

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1

Introduction

The modern computer and telecommunication industry relies heavily on the use
and development of semiconductor devices. Since the first semiconductor device
(a germanium transistor) has been built by Bardeen, Brattain and Shockley in
1947, a lot of different devices for special applications have been invented in the
following decades. A very important fact of the success of semiconductor devices
is that the device length is very small compared to previous electronic devices
(like tube transistors). The first transistor of Bardeen, Brattain and Shockley
had a characteristic length (the emitter-collector length) of 20 µm. Thanks to the
progressive miniaturization of semiconductor devices, the transistors in a modern
Pentium IV processor have a characteristic length of 0.18 µm. The device length
of tunneling diodes, produced in laboratories, is only of the order of 0.075 µm.
Nowadays, semiconductor materials are contained in almost all electronic devices. Some examples of semiconductor devices and their use are described in the
following.
• Photonic devices capture light (photons) and convert it into an electronic
signal. They are used in camcorders, solar cells, and light-wave communication systems as optical fibers.
• Optoelectronic emitters convert an electronic signal into light. Examples
are light-emitting diodes (LED) used in displays and indication lambs and
semiconductor lasers used in compact disk systems, laser printers, and eye
surgery.
• Flat-panel displays create an image by controlling light that either passes
through the device or is reflected off of it. They are made, for instance, of
liquid crystals (liquid-crystal displays, LCD) or of thin semiconductor films
(electroluminescent displays).
• In field-effect devices the conductivity is modulated by applying an electric
field to a gate contact on the surface of the device. The most important
field-effect device is the MOSFET (metal-oxide semiconductor field-effect
transistor), used as a switch or an amplifier. Integrated circuits are mainly
made of MOSFETs.
• Quantum devices are based on quantum mechanical phenomena, like tunneling of electrons through potential barriers which are impenetrable classically. Examples are resonant tunneling diodes, superlattices (multi-quantum-well structures), quantum wires in which the motion of carriers is restricted to one space dimension and confined quantum mechanically in the
other two directions, and quantum dots.

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1) with some initial condition Ψ(x. there are many other semiconductor devices which are not mentioned (for instance. The main objective of this book is to derive mathematical models which describe the electron flow through a semiconductor device due to the application of a voltage. In this situation. kinetic models and fluiddynamical (macroscopic) models.2) is called wave function. x ∈ Rd . Usually. t). It is a curve in the two-dimensional currentvoltage space. (1. (1. or quantum mechanical effects.Clearly. Consider a single electron of mass m and elementary charge q moving in a vacuum under the action of an electric field E = E(x. the input parameter is the applied voltage and the output parameter is the electric current through one contact. bipolar transistors. This leads to a hierarchy of semiconductor models. 2m i~∂t Ψ = − x ∈ Rd .1)-(1. diffusion. convection. For this reason. generated by the applied bias.2) Here ~ = h/2π is the reduced Planck constant. thyristors). t > 0. we explain these three view-points: quantum. t)Ψ. kinetic and fluiddynamic in a simplified situation. The device is connected to the outside world by contacts at which a voltage (potential difference) is applied. we have to devise different mathematical models which are able to describe the main physical phenomena for a particular situation or for a particular device. nanostructure devices (heterostructures) and solar cells made of amorphous silicon or organic semiconductor materials (see [14. The relation between these two physical quantities is called current-voltage characteristic. V (x. t) the real-valued electrostatic potential related to the electric field by E = −∇V. Depending on the device structure. The current-voltage characteristic does not need to be a monotone function and it does not need to be a function (but a relation). The motion of the electron in space x ∈ Rd and time t > 0 is governed by the single-particle Schr¨odinger equation ~2 ∆Ψ − qV (x. we can divide semiconductor models in three classes: quantum models. due to drift. for instance. for instance. Roughly speaking. Any solution Ψ of (1. Macroscopic variables are ob- 4 . for instance the macroscopically measurable electric current (electron flow). and i2 = −1. We are mainly interested in devices which produce an electronic signal. In order to give some flavor of these models and the methods used to derive them. Other new developments are. 0) = Ψ0 (x). Schottky barrier diodes. The quantum view. the main transport phenomena of the electrons may be very different. 41]). a semiconductor device can be considered as a device which needs an input (an electronic signal or light) and produces an output (light or an electronic signal).

k = 1. ~q electron current density: J = − Im(Ψ∇Ψ). Without too much exageration we can say that all other descriptions for the evolution of the electron.4) (1. after some computations (see Chapter 8): 1 ∂t n − div J = 0. Z n(x.1) and taking the imaginary and real part of the resulting equation. If they are studied in the whole space. 0) = |Ψ0 |2 . q n 2m2 m n (1. J(·. Equation (1. m ~ 2 n and we can interpret S also as a velocity potential. t) is the position probability density of the particle. (1. where j. . t) ∈ R : √ Ψ = neimS/~ . J ⊗ J is a tensor (or matrix) with components Jj Jk . Setting (1.e. gives. i. for instance. They are equivalent to the Schr¨odinger equation (1. and in particular the fluiddynamical and kinetic models. More precisely.5) Here.1) as long as n > 0. n(x. t) dx A is the probability to find the electron in the subset A ⊂ Rd at the time t. . t) > 0 and phase S(x. . the initial conditions n(·. We call this change of unknowns Ψ 7→ (n. Z Z d 1 n dx = div J dx = 0. The fluiddynamical view.3) This expression makes sense as long as the electron density stays positive. Indeed. q µ ¶ µ √ ¶ 2 J ⊗J ∆ n q2 1 ~q √ ∂t J − div + n∇ − nE = 0. dt Rd q Rd The equations (1.4)-(1. d. for the evolution of the particle density n and the current density J.tained by the definitions: n = |Ψ|2 . .5) are referred to as the quantum hydrodynamic equations. 0) = − 5 ~q Im(Ψ0 ∇Ψ0 ) m in Rd .3) into the Schr¨odinger equation (1. S) Madelung transform.4) expresses the conversation of mass. we √ assume that the wave function can be decomposed in its amplitude n(x.1). In order to derive fluiddynamical models. The current density now reads · µ ¶¸ √ ~q im √ ∇n J = − Im n √ + n∇S = −qn∇S. can be derived from the Schr¨odinger equation (1. m electron density: where Ψ is the complex conjugate of Ψ.

and make the change of coordinates r =x+ ~ η. x − η. t) = ρ x + 2m 2m Since (~/2m)η has the dimension of length and ~/2m has the dimension of m2 /s. s. t). Clearly. inverse velocity and time and employ 6 . Thus. After a scaling which makes the variables non-dimensional. t . η has the dimension of inverse velocity. q n m (1. the limit “~ → 0” has always to be understood as the limit of vanishing scaled Planck constant. u(x. • In two or three space dimensions. r. • If the equations are considered in bounded domains (which is natural when dealing with semiconductor devices). In the semi-classical limit “~ → 0” the equations (1.have to be prescribed. This parameter is small compared to one in certain physical ranges. introduce the so-called density matrix ρ(r. s ∈ Rd . t > 0. t) = Ψ(r. a parameter (the so-called scaled Planck constant) appears in front of the scaled quantum term in (1. First. The fluiddynamical formulation has some advantages: • The equations are already formulated for macroscopic quantities. q µ ¶ J ⊗J 1 q2 ∂t J − div − nE = 0.6) (1. The kinetic view. fluiddynamical models are usually numerically cheaper than the Schr¨odinger equation. when the characteristic length is “large” (compared to some reference length).5). We start again with the Schr¨odinger equation (1.1).4)-(1. 2m s=x− ~ η 2m in the density matrix defining ´ ³ ~ ~ η. for instance.7) which are the Euler equations for a gas of charged particles with zero temperature in a given electric field. velocity and time instead of space. the limit “~ → 0” does not make sense since ~ is a constant. t)Ψ(s. η. boundary conditions can be more easily prescribed compared to the Schr¨odinger formulation. We prefer to work with the variables space.5) formally reduce to the hydrodynamic equations 1 ∂t n − div J = 0.

(1. t > 0. t) dv. v. 0) µ ¶ µ ¶ Z ~ ~ −d = (2π) Ψ0 x + η Ψ0 x − η eiv·η dη. t − V x − η. The initial condition for w reads w(x.1) and then by taking the inverse Fourier transform of the equation for u. This function was introduced by Wigner in 1932 [43]. A computation leads to the so-called Wigner equation (see Chapter 4 for details): q θ[V ]w = 0. t 2m 2m Rd 0 ×w(x. 2m 2m d R 7 x. The transport equation for w is obtained by first deriving the evolution equation for u from the Schr¨odinger equation (1.9) Rd The integrals are called the zeroth-order and first-order moments. t) = −q v w(x. v. 0) = (2π)−d/2 uˇ(x. We recall that the Fourier transform F is defined by Z −d/2 F g(η) = gˆ(η) = (2π) g(η)e−iη·v dv Rd for (sufficiently smooth) functions g : Rd → C with inverse Z −1 −d/2 ˇ F h(v) = h(v) = (2π) h(v)eiη·v dη Rd for h : Rd → C. t)eiη·(v−v ) dv 0 dη. v. t) = ~(2π)d Z Rd 0 Z · µ ¶ µ ¶¸ ~ ~ V x+ η. v ∈ Rd .8) n(x. v ∈ Rd . m ∂t w + v · ∇ x w + x. The inverse Fourier transform of u is called Wigner function w: w = (2π)−d/2 F −1 u = (2π)−d/2 uˇ. (1. v. (1. v. v . . t) dv.therefore the Fourier transformation to u. It can be shown (see Chapter 4) that the macroscopic electron density n and current density J defined above in terms of the wave function can now be written in terms of the Wigner function as Z w(x. t) = Rd Z J(x.10) where im (θ[V ]w)(x.

θ[v]w → 1 i (∇x V · ηu)∨ = ∇x V · ∇v uˇ = ∇x V · ∇v w. t − V x − η. v. In the formal limit “~ → 0” it holds · µ ¶ µ ¶¸ m ~ ~ V x+ η. m (1. The kinetic formulation of the motion of the electron seems much more complicate than the Schr¨odinger formulation since we pass from d + 1 variables (d for the space and one for the time) to 2d + 1 variables (d for the space.8)-(1. where M À 1 is the number of particles. is called a linear pseudo-differential operator [42]. supplemented with the initial condition w(x. 8 . It has to be solved in the positionvelocity space (x. Since · µ ¶ µ ¶¸ ~ ~ im \ V x+ η. This means that the kinetic equation has to be solved in 2d + 1 variables instead of M d + 1 variables in the Schr¨odinger formulation. t). θ[V ]w(x. t w(x. 0) ~→0 µ ¶ µ ¶ Z ~ ~ 1 lim Ψ0 x + η Ψ0 x − η eiv·η dη. 0) = (2π)−d/2 lim uˇ(x. we obtain. the macroscopic electron density n and current density J are computed as in the quantum case by the formulas (1. this formulation has the following advantages: • In the case of an electron ensemble with many particles. Clearly.11) This equation is called Liouville equation. t) · η.9). the above limits have to be understood in a formal way. as “~ → 0”. ˆ η. d for the velocity and one for the time). see Chapter 3). t → ∇x V (x. v) ∈ Rd × Rd for times t > 0. v. an approximate formulation in the position-velocity space is possible (leading to the Vlasov equation.An operator. t) = ~ 2m 2m the operator θ[V ] is a pseudo-differential operator and the Wigner equation (1. ~ 2m 2m and using the identity i(ηu)∨ = ∇v uˇ. d/2 (2π) (2π)d/2 Hence the Wigner equation becomes in the semi-classical limit ∂t w + v · ∇ x w + q ∇x V · ∇v w = 0. = (2π)d ~→0 Rd 2m 2m x. η. t − V x − η.10) is a linear pseudo-differential equation. From the solution w of the kinetic Liouville equation. v ∈ Rd . However. whose Fourier transform acts as a multiplication operator on the Fourier transform of the function.

We make now the complete heuristic assumption that the velocity v can be approximated by an average velocity R vw dv J v¯ = R =− .12) (v ⊗ v)w dv is the matrix of all second-order moments and is called energy tensor. In the following. Now we multiply (1. q2 n . q d q X ∂w Ek dv − vk ∂xk m k=1 Rd Z Rd ∂w dv ∂vk which equals (1. m Rd The term Z Rd (1.11) with −qvj and integrate over the velocity space: d Z X Z d ∂w q2 X ∂w 0 = ∂ t Jj − q vj vk Ek vj dv + dv ∂x m ∂v d d k k R R k=1 k=1 Z Z d d X ∂ ∂vj q2 X Ek vj vk w dv − w dv. Integrating (1. Z R (v ⊗ v)w dv ≈ (¯ v ⊗ v¯) 9 Z Rd w dv = 1 J ⊗J . = ∂ t Jj − q ∂xk Rd m k=1 Rd ∂vk k=1 Since ∂vj /∂vk = δjk with the Kronecker symbol δjk .11) over the velocity space and using the definitions of the first two moments (1. and the method to see this is called moment method. we describe the idea of this method.9) and the divergence theorem gives for E = −∇V 0 = ∂t Z Rd w dv + d Z X k=1 1 = ∂t n − div x J. We have described how fluiddynamical and kinetic models can be derived formally from the Schr¨odinger equation. this yields Z q2 ∂t J − qdiv x (v ⊗ v)w dv − En = 0. Is there any relation between fluiddynamical and kinetic models? The answer is yes.8)-(1. qn w dv that means.11).• Short-range interactions of the particles (collisions) can be easily included in the classical kinetic models.6) expressing the conservation of mass. We start with the Liouville equation (1.

All the models explained in this chapter and the relations between them are summarized in Figure 1. The above models are all derived in a very simplified situation.12) becomes 1 ∂t J − div x q µ J ⊗J n ¶ − q2 nE = 0.5) (see Chapter 8).7). we have derived the hydrodynamic model (1. • two-particle long-range interactions (Coulomb force between the electrons).and (1. For a more general derivation (including thermal effects).7).1. 10 . These features will be included in our models step by step in the following chapters. Quantum Madelung ©© Schr¨odinger HH Fourier HH transform transform ©© © © ¼ ©© Quantum ¾ Hydrodynamic HH moment method “~ → 0” ? Hydrodynamic ¾ H j H Wigner “~ → 0” moment method ? Liouville Kinetic Fluidynamical Figure 1.6)-(1.1: Models for the motion of an electron in a vaccum. m which equals (1.4)-(1. see Chapter 5. we can apply the moment method to the Wigner equation (1. In a similar way.10) in order to derive the quantum hydrodynamic model (1. For the modeling of the electron flow in semiconductors we have to take into account: • the description of the motion of many particles. Under the above approximation. • the influence of the semiconductor crystal lattice. • two-particle short-range interactions (collisions of the particles with the crystal lattice or with other particles).

and the total energy ε. m. the elementary charge q. but a much lower conductivity than metals measured at room temperature. the term semiconductor has been used to denote solid materials with a much higher conductivity than insulators. We consider two examples. 28. VL (x) = 0 for all x ∈ R. 2m x ∈ R3 . 8. the electron mass (at rest) m. The state of an electron moving in this periodic potential is described by an eigenfunction of the stationary Schr¨odinger equation: − ~2 ∆Ψ − qVL (x)Ψ = εΨ. y ∈ L. the physical parameters are the reduced Planck constant ~ = h/2π. 2. i.1) is an eigenvalue problem. Only these subjects relevant to the subsequent chapters are included here.e. and we have to find eigenfunction-eigenvalue pairs (Ψ. A solid is made of an infinite three-dimensional array of atoms arranged according to a lattice L = {`a~1 + ma~2 + na~3 : `.1) where Ψ : R3 → C is called wave function. a~3 are the basis vectors of L. ε). where a~1 . A more precise definition is that a semiconductor is a solid with an energy gap larger than zero and smaller than about 4 eV. 14.1) are given by Ψk (x) = Aeikx + Be−ikx . 2m 11 x ∈ R. n ∈ Z} ⊂ R3 . In this equation. and ε= ~2 k 2 . (2. We refer to [1. we have to explain the crystal structure of solids.1 (Free electron motion) First. Example 2.2 Some Semiconductor Physics In this chapter we present a short summary of the physics and main properties of semiconductors. In order to understand what an energy gap is. (2.1 Semiconductor crystals What is a semiconductor? Historically.. In fact. a~2 . The lattice atoms (or ions) generate a periodic electrostatic potential V L : VL (x + y) = VL (x) ∀x ∈ R3 . . Metals have no energy gap. whereas this gap is usually larger than 4 eV in insulators. 41] for a detailed description of solid-state and semiconductor physics. usually called primitive vectors of the lattice. Then the solutions of (2. consider a free electron moving in a one-dimensional vacuum.

L). ∞ ∞ 6 6 - x 0 L Figure 2.1). we have to solve the Schr¨odinger equation (2. L) (see Figure 2. The eigenfunctions of (2. n ∈ N. As the potential is confining an electron to the inner region.1) are given by Ψk (x) = Ak sin(kx). (Notice that the integral of |Ψ| 2 over R can be interpreted as the particle mass which should be finite.1) in the interval (0. 12 .for any k ∈ R. with discrete eigenvalues k = πn/L. and energies ε(k) = ~2 k 2 .1: Infinite square-well potential.2 (Infinite square-well potential) The infinite square-well potential is a one-dimensional structure in which the potential is infinite at the boundaries and everywhere outside and zero everywhere within. m. The functions exp(±ikx) are called plane waves. 2m k= πn . we need some definitions. In fact. the wave function is defined on R3 in order to account for electron motion from one lattice cell to the next.1) has infinitely many solutions corresponding to different energies. since this leads to unbounded solutions of the type exp(±ikx) = exp(∓γx) for x ∈ R. n ∈ Z}. L) of length L > 0 with boundary conditions Ψ(0) = Ψ(L) = 0 and potential VL (x) = 0 for x ∈ (0. Example 2. We disregard purely imaginary values of k = iγ (γ ∈ R) which also yield real values of the energy.1) can be reduced to a Schr¨odinger equation on a so-called primitive cell of the lattice. Definition 2. Before we state the result.3 (1) The reciprocal lattice L∗ corresponding to L is defined by L∗ = {`a~∗1 + ma~∗2 + na~∗3 : `. Although the lattice potential VL is periodic.) Thus the eigenvalue problem (2. L The system only allows discrete energy states. x ∈ (0. the so-called Bloch theorem states that the Schr¨odinger equation (2.

k can be considered as a reciprocal variable which leads to the definitions of the reciprocal lattice and the Brillouin zone. sa aa aa aa ~∗ aa s a2 a 6 aa aa aa a ©s © sa A ©© aa ¯¯ B A © aa A © ¯a © a A¯ © aa s © a ¯ ¯ a~1 a © a a £ ¯ aa A ©© £ 0 aa a ¯a aa A ©© aq ¯ a A as a~∗1 £ © A ¯ © s© £ aa °£ aa a ~ 2 aa aa s aa aa aa aa as Figure 2. βn ∈ Z. As the wave planes exp(±ik · x) suggest. In particular.2: The primitive vectors of a two-dimensional lattice L and its reciprocal lattice L∗ and the Brillouin zone B. a~∗2 .2). • the whole space R3 is covered by the union of translates of D by the primitive vectors. αm . (3) The (first) Brillouin zone B ⊂ R3 is that primitive cell of the reciprocal lattice L∗ which consists of those points. . which are closer to the origin than to any other point of L∗ (see Figure 2.where the basis vectors (or primitive vectors) a~∗1 . (2) The connected set D ⊂ R3 is called primitive cell of L (or of L∗ ) if and only if • the volume of D equals the volume of the parallelepiped spanned by the basis vectors of L (or of L∗ ). for any x ∈ L and k ∈ L∗ with x= 3 X αm~am and k= 3 X n=1 m=1 13 βn~a∗n . We give some explainations of the above definition. a~∗3 ∈ R3 satisfy the relation a~m · a~∗n = 2πδmn .

The function k 7→ εn (k) is called the disperson relation or the n-th energy band. for any k ∈ B. n ∈ N0 . (2. 2m x ∈ D. The functions (2. Now we are able to apply the Bloch theorem. where (T` Ψ)(x) = Ψ(x + `) for ` ∈ L. It shows how the energy of the n-th band depends on the wave vector 14 . k has the dimension of inverse length and therefore. with pseudo-periodic boundary conditions Ψk (x + y) = Ψk (x)eik·y for x. it is not termed wave vector but pseudo-wave vector.) By functional analysis. the eigenvalue problem (2.n=1 αm βn · 2πδmn ! à = exp 2πi 3 X n=1 αn βn ! = 1. In two space dimensions. (More precisely. The relation between Ψk and Ψ is given by X Ψk (x) = e−ik·` Ψ(x + `). As x has the dimension of length. where unk (x) = X (2.we obtain à exp(ik · x) = exp i 3 X m. (2. x ∈ R3 .2). `∈L We can also write Ψnk as distorted waves Ψnk (x) = unk (x)eik·x . It says that the Schr¨odinger equation (2. The planes through these intermediate points perpendicular to the arrows form the surface of the (bounded) Brillouin zone.3). see below.3) where D is a primitive cell of L. In some sense. (This follows from the fact that the Hamilton operator H = −(~2 /2m)∆ + qVL (x) commutes with all the translation operators T` associated with the lattice. Ψnk are plane waves which are modulated by a periodic function unk taking into account the influence of the lattice of atoms. the Brillouin zone is always a hexagon (or a square. see Figure 2. k is called pseudo-wave vector. Since the vector k appears in distorted plane waves.4) e−ik·(x+`) Ψ(x + `) `∈L is clearly periodic in L.2) indexed by k ∈ B.1) is equivalent to the system of Schr¨odinger equations − ~2 ∆Ψk − qVL Ψk = ε(k)Ψk . x + y ∈ ∂D. Draw arrows from a lattice point to its nearest neighbors and cut them in half.) The Brillouin zone can be constructed as follows. k is called a wave vector. possesses a sequence of eigenfunctions Ψnk with associated eigenvalues εn (k).4) are also called Bloch functions.2)-(2.

A computation shows that the general solution of (2. i. a) is given by ½ Aei(α−k)x + Be−i(α+k)x : 0 < x ≤ a u(x) = Cei(β−k)x + De−i(β+k)x : −b < x ≤ 0. 6 V0 VL (x) -x −b a 0 a+b Figure 2. and VL is extended to R with period a + b.. The union of the ranges of εn over n ∈ N is not necessarily the whole set R.1). The connected components of the set of energies with this non-existence property are called energy gaps. 15 .3) ½ V0 : −b < x ≤ 0 VL (x) = 0 : 0 < x ≤ a.4 (Kronig-Penney model) We study a simple one-dimensional model for the periodic potential generated by the lattice atoms. In order to solve the Schr¨odinger equation (2.1) in the interval (−b. where a. Set r r 2mε 2m(ε − qV0 ) . α= 2 ~ ~2 If ε < qV0 then β can be written as β = iγ with γ > 0. Example 2.e. VL (x) = VL (x + a + b) ∀x ∈ R. β= . We illustrate this property by an example. there may exist energies ε∗ for which there is no n ∈ N and no k ∈ B such that εn (k) = ε∗ .3: Periodic square-well potential VL . b > 0 and V0 ∈ R.e. We use the square-well potential (see Figure 2.k. i. we make the Bloch ansatz Ψk (x) = u(x)eikx with an (a + b)-periodic function u.

where u(a + 0) = limx&a u(x) etc. C. tan δ = − In Table 2. (The sign “>” means the transposed of a vector. ∞)\R(ε). we assume that u is continuously differentiable and periodic in R: u(a + 0) = u(a − 0). κ ∈ R. They can be casted into a linear system M (A. B. the nearest energy band above the energy gap is termed conductor band (see Figure 2.5) is implicit in k and real-valued for all values of the energy. More precisely. 16 . The right-hand side of (2. We conclude that there exist values of ε for which (2. is an energy gap. B.1: Energy gaps of selected semiconductors.The constants A.12 0. (2. u(−b) = u(a).5) may be larger than +1 or smaller than −1 for certain values of ε. B. where R(ε) = {ε0 ∈ [0. The nearest energy band Material Silicon Germanium Gallium-Arsenide Energy gap εg (eV) 1.1 some values of energy gaps for some semiconductor materials are collected. 2αβ The equation (2.5) has no real solution k. But then Ψ(x) = u(x) exp(ikx) = u(x) exp(−κx) and this gives nonintegrable solutions in R.4). Every connected subset of [0. below the energy gap is called valence band. if ε > qV0 we have β = iγ and sin(βb)/β = sinh(γb)/γ since sin(ix) = i sinh(x).5) cos(k(a + b)) = 1 + 2αβ where α2 + β 2 tan(βb). u0 (−b) = u0 (a). Now we are able to state the definition of a semiconductor: It is a solid with an energy gap whose value is positive and smaller than about 4 eV. The energy gap separates two energy bands. ∞) : ∃k ∈ R : ε(k) = ε0 }. This gives four linear equations for the four unknows A. C and D.) The necessary conditions for getting non-trivial solutions is that det M = 0. An elementary. but lenghty calculation shows that this conditon is equivalent to s ¶2 µ 2 α − β2 sin2 (βb) · cos(αa − δ).664 1. Indeed. C and D can be determined from the boundary conditions.5) is solvable only for imaginary wave vectors k = iκ. Then (2. D)> = 0 with matrix M ∈ C4×4 . u(a + 0) = u(a − 0).424 Table 2.

2 Mean electron velocity and effective mass approximation In this section we will motivate the following two expressions: • The mean electron velocity (or group velocity of the wave packet) in the n-th band is given by 1 vn (k) = ∇k εn .6). use the distorted wave plane Ψk (x) = uk (x)eik·x and ¡ ¢ ∆x (∇k Ψk ) = ∆x eik·x ∇k uk + ixΨk ¡ ¢ = ∆x eik·x ∇k uk + 2i∇x Ψk + ix∆x Ψk 17 . The result (2. D We take the derivative of (2.k Figure 2.ε 6 conduction band εg 6 ? valence band .8) In order to show (2. 2. = qnk m |Ψk |2 (2. |Ψ| dx v(k) = D D where D is a primitive cell of the lattice and vˆk is the particle velocity vˆk = − Jk ~ Im(Ψk ∇x Ψk ) .4: Schematic band structure with energy gap εg . We omit in the following the index n and define the group velocity by ¶−1 Z µZ 2 vˆk |Ψk |2 dx.6) can be obtained as follows.2) with respect to k.7) Motivation of (2. ~2 dk 2 (2.6) ~ • The effective mass tensor m∗ is defined by (m∗ )−1 = 1 d 2 εn . (2.6) we have to compute the integral Z Im(Ψk ∇x Ψk ) dx.

and hence ∂t εn (k) = ∇k εn (k)∂t k F = ∂t (~k). integrating over D and integrating by parts yields Z Z ~2 2 ∇k ε |Ψk | dx + i (∇x Ψk )Ψk dx m D D ¶ µ Z ~2 ikx ∆x − qVL − ε Ψk dx = 0.6) has some consequences. 18 . This motivates the definition of the crystal momentum p = ~k. By the chain rule. The expression (2. = e ∇ k uk − 2m D using (2.2) again. Thus ∇k ε = − i~2 R (∇x Ψk )Ψk dx . The change of energy with respect to time equals the product of force F and velocity vn : ∂t εn (k) = F vn (k) = ~−1 F ∇k εn (k). (2.9) Newton law’s states that the force equals the time derivative of the momentum p. 2m m Multiplying this equation by Ψk .6). m D |Ψk |2 dx DR Taking the real part of both sides of this equation gives R ~2 Im D (∇x Ψk )Ψk dx R = ~v(k). ∇k ε = 2 dx m |Ψ | k D which shows (2.to obtain ~2 (∇k ε)Ψk = − ∆x (∇k Ψk ) − (qVL + ε)∇k Ψk ¶ µ 2m 2 ~ ∆x − (qVL + ε) (eik·x ∇k uk + ixΨk ) = − 2m ¶ µ ¶ µ ~2 ~2 ik·x ∆x − (qVL + ε) (e ∇k uk ) + ix − ∆x − (qVL + ε) Ψk = − 2m 2m ~2 − i ∇x Ψ k µ m2 ¶ ~ ~2 = − ∆x − (qVL + ε) (eik·x ∇k uk ) − i ∇x Ψk .

2.6) and (2. ky . m∗ is called the isotropic effective mass.7).1) where the (rest) mass of the electron is replaced by the effective mass. The expression (2. The effects of the crystal potential are represented by the effective mass.6) leads to 1 d 2 εn 1 d 2 εn ∂ k = F. Using again Newton’s law F = ∂t p = m∗ ∂t vn we obtain ∂t v n = 1 d 2 εn .e. i.e.11) 2m∗ for wave vectors k “close” to a local band minimum. t ~ dk 2 ~2 dk 2 The momentum equals m∗ vn . kz )> . m∗ = m∗x = m∗y = m∗z . ~2 |k|2 (2.e.9): Differentiating (2. we can write. Another consequence follows from (2. ∇k εn (k0 ) = 0. then d2 εn (k0 )/dk 2 is a symmetric positive matrix which can be diagonalized and the diagonal elements are positive:   1/m∗x 0 0 1 d 2 εn  0 0  = 2 2 (k0 ). 1/m∗y (2. ∗ 2 mx my mz where k = (kx . ~2 dk 2 We consider this equation as a definition of the effective mass m∗ .Motivation of (2. we have from Taylor’s formula and (2. the range of wave vectors k is extended to the whole space. If the effective masses are equal in all directions.11) is referred to as the parabolic band approximation and usually. We conclude that the energy of an electron near a band minimum equals the energy of a free electron in vacuum (see Example 2.10) 1 d 2 εn εn (k) = εn (k0 ) + ∇k εn (k0 ) · k + k > 2 (k0 )k + O(|k − k0 |3 ) dk µ 2 ¶ 2 2 2 2 ky ~ k kx = + ∗ + z∗ + O(|k − k0 |3 ). neglecting higher-order terms.. In order to account for non-parabolic effects.1]: εn (k) = εn (1 + αεn ) = 19 ~2 |k|2 . i. 2m∗ . the following non-parabolic band approximation in the sense of Kane is used [41.10) ~ dk 0 0 1/m∗z (m∗ )−1 = Assume that the energy values are shifted in such a way that the energy vanishes at the local minimum k0 . Ch. For wave vectors k “close” to k0 . so the symbol (m∗ )−1 is also a matrix. i. If we evaluate the Hessian of εn near a local minimum. The second derivative of εn with respect to k is a 3 × 3 matrix. k = R 3 is assumed. In this situation. where m∗ is the (effective) mass.

in the derivation of the mean velocity and consequently.8) that the charge of the electrons is negative. It is a convention to consider rather the motion of the valence band vacancies that the motion of the electrons moving from one vacant orbital to the next (Figure 2. Non-periodic potentials. Physically. Notice that band transitions are excluded since the band index n is fixed in the equations. Semi-classical picture. a hole is a vacant orbital in an otherwise filled (valence) band. we obtain from Newton’s law (see (2. F = −q∇x VL (x.where α > 0 is a non-parabolicity parameter.5).9)) 1 ~∂t k = F.1) cannot be decomposed into the decoupled Schr¨odinger equations (2. motion of a hole in the inverse direction. Denoting by (x(t).5 (eV)−1 . Using a positive charge leads to a positive effective mass. the current flow in a semiconductor crystal comes from two sources: the flow of electrons in the conduction band and the flow of holes in the valence band. and the above computations are no longer valid. the motion of an electron in the n-th band can be approximately described by a point particle moving with the velocity vn (k). vn (k. ~ where F represents a driving force. it is usually assumed that the non-periodic potential is so weak that the coupling of the bands can be neglected and then. Thus. 20 .2). When we consider the effective mass near a band maximum. The corresponding particles are calles holes. we have used in (2. of the effective mass definition.5: Motion of a valence band electron to a neighboring vacant orbital or. However. α = 0. If a non-periodic potential (or driving force) is superimposed to VL . In silicon. the energy bands are now coupled. we find that the Hessian of εn is negative definite which would lead to a negative effective mass. equivalently. Definition of holes. the Schr¨odinger equation (2. t)) the trajectory of an electron in the position-velocity phase space. However. for instance. In the so-called semi-classical picture. for instance. t). t=0: electron orbital vacancy J^ ­ À ­ Js ¿ ¿ Rc s s º¤ ± £ ÁÀ ¤ ÁÀ £ ¤ £ crystal atom vacancy t>0: J^ Jc ¿ ¿ s s s º¤ ÁÀ ¤ ÁÀ ¤ electron Figure 2.12) ∂t x = vn (k) = ∇k εn . In fact. the above analysis remains approximately valid. (2.

(2.14) −∞ for all appropriate functions φ. Formally.3 Semiconductor statistics Number densities. In the continuum limit. Example 2. We make the following assumptions: • Electrons cannot be distinguished from one another. (2. φ) and then substituting z = ~2 ρ2 /2m∗e . 2m∗e k ∈ R3 . = 3 2 4π 2 ~ 0 21 .15) δ(ε − ε0 )φ(ε) dε = δ(ε0 − ε)φ(ε) dε = −∞ ε1 −∞ for any ε1 < ε0 . it holds Z ∞ Z ∞ Z ∞ δ(ε − ε0 )φ(ε) dε. • The Pauli exclusion principle holds.. we obtain Z 1 gc (ε) = δ(ε − εc − ~2 |k|2 /2m∗e ) dk 4π 3 R3 Z 2π Z π Z ∞ 1 = δ(ε − εc − ~2 ρ2 /2m∗e ) ρ2 sin θ dρ dθ dφ 4π 3 0 0 0 µ ∗ ¶3/2 Z ∞ √ 4π 1 2me δ(ε − εc − z) z dz. Consider a single band near the bottom of the conduction band with isotropic effective mass. and the function δ is the delta distribution defined by Z ∞ δ(ε0 − ε)φ(ε) dε = φ(ε0 ) (2. i. The set B is the Brillouin zone (see Section 2. each level of a band can be occupied by not more than two electrons with opposite spin. We want to determine the number of electrons in the conduction band and the number of holes in the valence band per unit volume. θ.e. δ is a functional operating in some function space and the above integral has to be interpreted as the value of δ(ε0 − ε) acting on φ(ε).5 (Density of states in the parabolic band approximation) In the case of the parabolic band approximation we can compute the integral (2.13) (2π)3 ν B The function g(ε) is called density of states. In view of the very high number of particles (typically > 109 cm−3 ) it seems appropriate to use statistical methods. this number equals: Z 2 X g(ε) = δ(ε − εν (k)) dk. Transforming k to the spherical coordinates (ρ. The factor 2 comes from the two possible states of the spin of an electron.1).13). Mathematically. The energy is given by ε(k) = εc + ~2 |k|2 . First we compute the number of possible states within all energy bands per unit volume (2π)3 .2.

Then.14). The temperature T enters because the transition will absorb energy from.17) where the number εF which is called Fermi energy or Fermi level will be interpreted later. the reservoir.14). Let Wij be the probability that an electron of state i will go to state j in a unit time. n= (2π)3 ν B where f (ε) is a distribution function. by (2. (2. The system is put into contact with a reservoir at temperature T.15) and the definition (2.Define the Heaviside function H by H(x) = ½ 0 : x<0 1 : x > 0. Conversely. Using (2.16) −∞ Fermi-Dirac distribution. where A(T ) is some function. (2. the average number of particles that go from state j to state i is A(T )e−εj /kB T Wji . The electron density n is the integral of the probability density of occupancy of an energy state per unit volume: Z 2 X f (εν (k)) dk. (2. or omit energy to. Let εi and εj be the total energies of a particle in the state i and j. Consider a system of non-interacting particles with discrete quantum states. We will motivate that the electron distribution follows the Fermi-Dirac distribution f (ε) = 1 1+ e(ε−εF )/kB T .13) of gc . 22 . 1 gc (ε) = 2π 2 1 = 2π 2 µ µ 2m∗e ~2 2m∗e ~2 ¶3/2 Z ¶3/2 ∞ −∞ √ δ(ε − εc − z) √ zH(z) dz ε − εc H(ε − εc ). respectively. we have Z Z ∞ 1 X n = δ(ε − εν (k)) f (ε) dε dk 4π 3 ν B −∞ Z ∞ = gc (ε) f (ε) dε. The average number of particles that make a transition from state i to state j is A(T )e−εi /kB T Wij .

by (2. By the principle of detailed balance. = eεF /kB T . By Pauli’s exclusion principle.18).17) is motivated. M fi (1 − fj )Wij = M fj (1 − fi )Wji . the states are rather 23 . the two number must coincide.We use the principle of detailed balance. Therefore Wji = e(εj −εi )/kB T . each state can only have 0 or 1 electron in it at any time.18) Now let fi be the average number of electrons in the state i. both sides are independent of i and j : fi εi /kB T e = const. fi εi /kB T fj εj /kB T e = e . It says that in thermal equilibrium. Indeed. (2. The number of transitions from state i to state j of a large ensemble M of configurations is M fi (1 − jj )Wij . This provides a physical interpretation of the Fermi energy εF for any temperature: For energies below the Fermi level. 1 − fi is the fraction of configurations in which the state i is empty. since the transition only takes place if the state i is occupied and the state j is empty. Wij (2. Hence. 0 ≤ fi ≤ 1.17) ½ 1 : ε < εF f (ε) → 0 : ε > εF and f (εF ) = 1/2. This equation is equivalent to fj Wji fi = 1 − fi 1 − fj Wij or. Hence. we obtain from (2. At zero temperature. 1 − fi This defines the number εF . Therefore. and fi can be seen as the fraction of configurations in which the state i is occupied. Solving the above equation for fi yields fi = 1 1 + e(εi −εF )/kB T . as T → 0. Similarly. we expect that all states below a certain energy are occupied and all states above that energy are empty. 1 − fi 1 − fj This relation holds for any state i and any state j.

. A semiconductor in which Fermi-Dirac statistics have to be used is called degenerate. the states are rather empty (f (ε) < 1/2 for ε > εF ). and for energies above the Fermi level. (εF −ε)/kB T −∞ 1 + e The electron and hole densities can be computed more explicitely in the parabolic band approximation with isotropic effective mass: µ ∗ ¶3/2 Z ∞ √ µ ¶ 2me εF − ε c ε − εc dε 1 = Nc F1/2 . n = (ε−εF )/kB T 2π 2 ~2 kB T εc 1 + e µ µ ∗ ¶3/2 Z εv √ ¶ εv − ε F 2mh εv − ε dε 1 = Nv F1/2 p = . we can approximate the Fermi-Dirac distribution by the Maxwell-Boltzmann distribution f (ε) = e−(ε−εF )/kB T since 1 + exp((ε − εF )/kB T ) ∼ exp((ε − εF )/kB T ) for ε − εF À kB T. ε − εF À kB T. For energies which are much larger than the Fermi energy in the scale of kB T. We use the Fermi-Dirac distribution (2. (εF −ε)/kB T 2π 2 ~2 kB T −∞ 1 + e where we have introduced the effective densities of states ¶3/2 µ ∗ ¶3/2 µ ∗ mh kB T me kB T . In the non-degenerate case εc − εF À kB T and εF − εv À kB T we can replace the Fermi integral by a simpler function: F1/2 (y) ∼ exp(y) 24 as y → −∞. (ε−εF )/kB T −∞ 1 + e Similar expressions hold for the hole density p for energies below the valence band minimum εv : ¶ µ Z ∞ 1 dε p = gv (ε) 1 − 1 + e(ε−εF )/kB T −∞ Z ∞ gv (ε) dε = .e.16) for the electron density Z ∞ gc (ε) dε n= . Nv = 2 Nc = 2 2π~2 2π~2 and the Fermi integral 2 F1/2 (y) = √ π Z ∞ 0 √ x dx . We call this the non-degenerate case. i.17) in the formula (2. Formulas for the number densities.occupied (f (ε) > 1/2 for ε < εF ). 1 + ex−y y ∈ R.

Doping.19) and (2. Furthermore. since ln(m∗h /m∗e ) is of order one. In this case. This shows that the non-degeneracy assumptions 1 3 m∗ ε − εF ≥ εc − εF = εg + kB T ln h∗ À kB T. the conduction band electrons can only have come from formerly occupied valence band levels leaving holes behind them. In most semiconductors and at room temperature. it is possible to replace some atoms in a semiconductor crystal by atoms which provide free electrons in the conduction band or free holes in the valence band.12 eV. the correction is only of order kB T. the energy gap εg is much larger than kB T (silicon: εg = 1. The intrinsic density ni can be computed in the non-degenerate case from (2. This process is called doping. The Fermi energy of an intrinsic semiconductor can be computed using (2. kB T p = Nv exp µ εv − ε F kB T ¶ . kB T = 0.19): ¶ p ¶ µ µ p εg εv − ε c √ = Nc Nv exp − (2. A pure semiconductor crystal with no impurities is called an intrinsic semiconductor.20): εF = εc + kB T ln(n/Nc ) = εc + kB T ln(ni /Nc ) 1 1 Nv = εc − εg + kB T ln 2 2 Nc 1 3 m∗h = (εc + εv ) + kB T ln ∗ .6). silicon: ni = 6. However. Impurities that contribute to the carrier density are called 25 .0259 eV at room temperature). The number of conduction band electrons is therefore equal to the number of valence band holes: n = p =: ni . 2 4 me This asserts that as T → 0.19) Intrinsic semiconductors.Then the particle densities become µ ¶ εF − ε c n = Nc exp . the Fermi energy lies precisely in the middle of the energy gap.93 · 109 cm−3 ). 2 4 me 3 m∗ 1 εF − ε ≥ εF − εv = εg + kB T ln h∗ À kB T 2 4 me are satisfied and that the result is consistent with the assumptions (see Figure 2. (2.20) ni = np = Nc Nv exp kB T 2kB T since the energy gap is εg = εc −εv . The intrinsic density is too small to result in a significant conductivity (for instance.

with arsenic. A semiconductor which is doped with donors is termed n-type semiconductor. ε 6 εc εd 6 εa εv ? εg - k Figure 2.7: Illustration of the donor and acceptor energy levels εd and εa . whose atoms have each 4 valence electrons. Then εc − εd and εa − εv are small compared to kB T (Figure 2. Indeed. capture electrons from) the valence band. εv and εF . donors if they supply additional electrons to the conduction band.e. respectively. let εd and εa be the energy level of a donor electron and an acceptor hole.7). and a semiconductor doped with acceptors is called p-type semiconductor. Generally speaking. 26 . and acceptors if they supply additional holes to (i. the binding energy is about 0. each arsenic impurity provides one additional electron.6: Illustration of the energy gap εg in relation to εc . whose atoms have each 5 valence electrons. For instance.ε 6 εc εF 6 εv + 21 εg εg À kB T ? εv - k Figure 2..013 eV and thermal excitation provides enough energy to excite the additional electrons to the conduction band. when we dope a germanium crystal. This means that the additional particles contribute at room temperature to the electron and hole density. These additional electrons are only weakly binded to the arsenic atom.

(3.1 Classical Kinetic Transport Models The Liouville equation We first analyze the motion of an ensemble of M electrons in a vacuum under the action of an electric field E. v. In semiconductor applications.1) where Fi = Fi (x. We wish to derive a differential equation for f. t) be the probability density of the electron ensemble at time t. For this we use the Lionville 27 . v ∈ R . v(0) = v0 . (3. vi (t)) of the ensemble satisfy the system of ordinary differential equations in the (2d · M )-dimensional ensemble positionvelocity space ∂t x i = v i . v0 ) = (x(t). Let f (x. . v) ≥ 0 for x.3) RdM Then ZZ RdM fI (x. M is a very large number (typically. . i. . . but also one.1)-(3. v)-space at time t = 0. . the (numerical) solution of (3. .2) constitutes an initial-value problem for the trajectory w(t. v(t)). the trajectories (xi (t). FM ).2) The system (3. v. . t). . . v = (v1 . In this case the forces are independent of the velocity. We set F = (F1 . m t > 0. . This density has the properties Z Z dM fI (x. It seems reasonable to use a statistical description.1) is very expensive or even not feasible.or two-dimensional models can be considered. . (3. t) are forces and x = (x1 . We assume that instead of the precise initial position x0 and initial velocity v0 we are given the joint probability density fI (x.e. The space dimension is usually three. ∂ t vi = Fi . . we associate the position vector xi ∈ Rd and the velocity vector vi ∈ Rd with the i-th particle of the ensemble. x0 . v) dx dv B is the probability to find the particle ensemble in the subset B of the (x. . vM ). fI (x. For instance. Since the electrons have equal mass m. xM ). .. The electrons will be discribed as classical particles. v) dx dv = 1. the force can be given by an electric field acting on the electron ensemble: Fi = −qE(x.3 3. v) of the initial position and velocity of the electrons. M ∼ 5 10 ) and therefore. . . The initial conditions are given by x(0) = x0 . i = 1. M.

(3. where V is the electrostatic potential. m 0 = (3. We assume that fI satisfies (3. It states that the function f does not change along the trajectories w(t. v(t). Differentiating this equation with respect to time gives d f (x(t). v ∈ RdM . v ∈ RdM and for all t ≥ 0 for which a solution exists. t) dt = ∂t f + ∂ t x · ∇ x f + ∂ t v · ∇ v f 1 = ∂t f + v · ∇x f + F · ∇v f. v0 ) = (x(t). v. v(t)). t) = f (w(t.6) with initial condition f (x. x0 . v ∈ RdM .e.4) for all x0 .theorem [16]. v). t). t) ≥ 0 ∀x. x0 . v0 ). F = −qE = q∇x V (x. In the following we describe some properities of the solution of (3. When the force is given by the electric field. t) = fI (x0 . v. 0) = fI (x. t) of an electron ensemble in the electric field −q∇x V under the assumptions that • the electrons move according to the laws of classical mechanics and • the electrons move in a vacuum. m x.4) we conclude that f (x.3). x. v(t). t > 0. v0 ∈ RdM and t ≥ 0. 28 .7).5) This equation is referred to as the classical Liouville equation for an electron ensemble. v0 ) (3. • Non-negativity: From (3. f (x(t).6)-(3.7) This equation governs the evolution of the position-velocity probability density f (x. (3. i. the Liouville equation reads ∂t f + v · ∇ x f + q ∇x V · ∇v f = 0. v.

8) can be restated as Z Z nI (x) dx.8) • Moments: We define the zeroth. v) dv. the ions in the crystal lattice induce a lattice-periodic potential which influences the motion of the charged particles. Let k 7→ εn (k) be the n-th energy band of the crystal for wave vectors k of the Brillouin zone B. t) = f (x. t) dv. As explained in Chapter 2. v) dx dv = 1. The corresponding mean velocity is given by (see Section 2. t) dx dv = RdM RdM RdM Z RdM fI (x. The conservation property (3. By formally integrating (3. t) dx = RdM RdM with the initial electron density nI (x) = Z RdM fI (x.3). t) dv. t) = −q vf (x.2) vn (k) = 1 ∇k εn (k). t) dx dv ∂t RdM RdM Z Z ³ ´ q div x (vf ) + div v (f ∇x V ) dx dv = − m RdM RdM = 0. v. v. v.6) over v ∈ RdM we obtain the so-called particle continuity equation 1 ∂t n − div x J = 0. v. q x ∈ RdM . (3. This means that the total number of electrons is conserved in time. we conclude for all t ≥ 0 Z Z Z f (x.6) over RdM × RdM and use the divergence theorem: Z Z f (x. RdM Z J(x. By (3. ~ 29 . The functions n and J are interpreted as the position probability density (or particle density) and as the particle current density.• Conservation property: We integrate (3. RdM where q is the elementary charge.and first-order moments Z n(x. t > 0.9) n(x. (3.10) We consider an electron ensemble moving in a semiconductor crystal. respectively. (3. t ≥ 0.

kM . We choose the periodic boundary conditions f (x. kj . . . . ~ where v(k) · ∇x f = M X j=1 x ∈ RdM . . we have to impose boundary conditions for k. . kM ) ∈ B M . Here we also need the assumption div k F = 0 such that terms arising in the integration by parts cancel. M. v(kM )). x = (x1 . . . t) dk. . . . . n(x. . . . kj ∈ ∂B. t) dk. This assumption is satisfied if F is given by an electric field F = −qE(x.9) and the conservation law (3. k1 . Notice that band transitions are excluded in this formulation since the band index is fixed. . and F = (F1 . k ∈ B if and only if −k ∈ B. . The macroscopic particle and current densities are now defined by Z f (x. t) + v × Bind (x. This formulation makes sense since B is point symmetric to the origin. FM ) are some driving forces. t) of an electron ensemble: 1 ∂t f + v(k) · ∇x f + F · ∇k f = 0. . . k ∈ B M . .5) yields the semi-classical Liouville equation for the distribution function f (x. J(x. kM . . t) = f (x. i. We fix the energy band and omit therefore the index n. . −kj . ~ ~∂t k = F. k)-space can be described semi-classically by the equations ∂t x = v(k) = 1 ∇k ε(k). . . . An analogous computation as in (3. . k1 .11) v(kj ) · ∇xj f. .10).Let ki ∈ Rd be the wave vector and xi ∈ Rd the position vector of the i-th electron and set k = (k1 . . 30 . t) = BM Z v(k) f (x. t) = −q BM The periodicity of f in ki and the point-symmetry of B imply the conservation property (3. for all j = 1. As the Brillouin zone is a bounded subset. . k. . . . . xM ) ∈ RdM . (3. where v(k) = (v(k1 ). . t) or by an electro-magnetic field F = −q(E(x. . k.e. t)). . t). Notice also that the equation ~∂t k = F is an expression of Newton’s law since p = ~k is the crystal momentum vector of the electrons. t > 0. The motion of the electrons in the (x. k. .

The second assumption means that magnetic fields are ignored (see [34. t) = −qEext (xi .6). xi ) ∀xi .11) reduces to its classical counterpart (3. • Assumption 3: The motion is governed by an external electric field and by two-particle interaction forces. xM ) ∈ RdM . .where Bind is the induction vector. . d = 3. and the dimension of the (x.13) . Ch. we consider an ensemble of M electrons with equal mass and denote by x = (x1 . the so-called Vlasov equation.2) ε(k) = ~2 |k|2 . It means that the force field Fi exerted on the i-th electron is given by the sum of an electric field acting on the i-th electron and of the sum of M − 1 two-particle interaction forces exerted on the i-th electron by the other electrons: Fi (x. When the parabolic band approximation (see Section 2. . . xj ). We assume that the force exerted by the i-th electron on the j-th electron is equal to the negative force exerted by the j-th electron on the i-th electron: Eint (xi . 31 (3. xj ) = −Eint (xj . and the semiclassical Liouville (3. . xj ∈ Rd . j6=i The interaction force Eint is independent of the electron indices. . vM ) ∈ RdM the position and velocity coordinates of the electrons. The first assumption will be discarded later on. 3. . (3. The idea of the derivation is first to assume a certain structure of the interaction (force) field.3] for an inclusion of magnetic effects).12) j=1. which interprets the fact that the electrons are indistinguishable. . respectively. 1.2 The Vlasov equation The main disadvantage of the (semi-)classical Liouville equation is that it has to be solved in a very high-dimensional phase space: typically. i = 1. . then v(k) = ~k/m and ∇k f = (~/m∗ )∇v f . We impose the following assumptions: • Assumption 1: The electrons move in a vacuum. for electrons is used. M. v = (v1 . . where M is the number of particles. More precisely. • Assumption 2: The force field F only depends on position and time. M ∼ 105 . 2m∗ k ∈ RdM . then to integrate the Liouville equation in a certain sub-phase space and finally to carry out the formal limit “M → ∞”. k)-space is 3 · 105 ! In the following we will formally derive a low-dimensional equation. t) − q M X Eint (xi . The last assumption is crucial for the derivation of the Vlasov equation. . .

v1 . t) · ∇vi f m i=1 M q X Eint (xi . M q X − m i=1 = − Z R2d(M −a) div vi (Eext (xi . v. . . . . xπ(M ) . t) dxa+1 · · · dxM dva+1 · · · dvM . . . . f (x1 . . . − m i. t) = R2d(M −a) We integrate the above Liouville equation with respect to xa+1 . va . . i = 1. M.which implies Eint (x. .13) implies that also f (x.14) We assume that the initial density is independent of the numbering of the particles (Assumption 4): fI (x1 . . . . . xM . . m i=1 32 . .j=1 (3. . . . . M }. Then the property (3. M Z X i=1 R2d(M −a) = a X i=1 + v i · ∇ xi M Z X i=a+1 a X = vi · ∇xi f dxa+1 · · · dxM dva+1 · · · dvM i=1 Z R2d(M −a) R2d(M −a) f dxa+1 · · · dxM dva+1 · · · dvM div xi (vi f ) dxa+1 · · · dxM dva+1 · · · dvM vi · ∇xi f (a) . . v1 . xa . . . . . va+1 . xM . By the divergence theorem.15) for all xi . . . vπ(M ) ) (3. . t) is independent of the numbering of the particles for all t > 0. . vi ∈ Rd . . v. . and for all permutations π of {1. x) = 0. . . vπ(1) . t) of the ensemble reads: ∂t f + M X i=1 M q X v i · ∇ xi f − Eext (xi . t)f (a) ). Similarly. . vM ) = fI (xπ(1) . The classical Liouville equation for the density f (x. . We introduce the density f (a) of a subensemble consisting of a < M electrons: Z (a) f (x. xj ) · ∇vi f = 0. v. . vM in order to obtain an equation for f (a) . . . . t)f ) dxa+1 · · · dxM dva+1 · · · dvM a q X div vi (Eext (xi .

t) dx3 dv3 dx2 dv2 × R2 Z = 2div v1 Eint (x1 . v3 . . x2 . . m i=1 j=a+1 R2d(M −a) The second integral vanishes by the divergence theorem. t) dx∗ dv∗ .The last integral becomes M q X − m i=1 Z R2d(M −a) div vi (Eint (xi . x3 . x2 . We illustrate the last argument by the example M = 3. . t)) dx2 dx3 dv2 dv3 div v1 (Eint (x1 . a = 1: 3 Z X j=2 = R4d Z div v1 (Eint (x1 . x∗ . t)) dx2 dx3 dv2 dv3 R4d + Z div v1 (Eint (x1 . v∗ . v1 .j=1 M Z M q X X div vi (Eint (xi . xj )f ) dxa+1 · · · dxM dva+1 · · · dvM . t)) dx2 dx3 dv2 dv3 Z = 2div v1 Eint (x1 . . xa+1 ) m i=1 R2d µZ ¶ f dxa+2 · · · dxM dva+2 · · · dvM dxa+1 dva+1 R2d(M −a) a X q = − m ×f i=1 (a+1) (M − a)div vi Z R2d Eint (xi . x3 )f (x1 . . v∗ . v1 . x2 ) R2d ¶ µZ f (x1 . vd . x∗ . . x∗ )f (2) (x1 . x2 . v1 . v2 . x2 )f (x1 . v2 . v3 . t) dx∗ dv∗ . xj )f ) dxa+1 · · · dxM dva+1 · · · dvM − m i=a+1 j=1 R2d(M −a) a M Z q X X − div vi (Eint (xi . . v2 . x3 . xj ) · ∇vi f (a) = − m i. v1 . R4d R2 33 . xa . . x∗ ) (x1 . v1 . using the indepency of f on the numbering of the particles. xj )f (x. v3 . v. The last integral is equal to Z a q X (M − a)div vi − Eint (xi . x3 . xj )f ) dxa+1 · · · dxM dva+1 · · · dvM a q X Eint (xi .

16) where f∗(a+1) = f (a+1) (x1 . . x∗ ) dx∗ dv∗ = 0. t) + Z q Eeff (x1 . . Using this ansatz in (3. xj ) · ∇vi f (a) m i. t) = a Y P (xi .18) is indeed a particular solution of (3. neglecting terms of order 1/M. . . . For M À 1. . x2 ) dx2 dv2 .16) vanishes in the formal limit. m 2d R i=1 − (3. . we need to assume that the initial density f (a) (·. we assume that |Eint | is of order 1/M (Assumption 5) such that |Fi | is of order one as M → ∞. t). ·.We summarize the above computations and obtain from (3. . we obtain from (3. whereas the expression (M − a)Eint in the last term on the left-hand side of (3. x∗ )f∗(a+1) dx∗ dv∗ = 0. Clearly. We wish to perform the formal limit “M → ∞”. . for M À 1.14) ∂t f (a) + a X a vi · ∇xi f (a) − i=1 a X q X Eext (xi . These equations for 1 ≤ a ≤ M − 1 are called the Bogoliubov-Born-GreenKirkwood-Yvon (BBGKY) hierarchy. Then the third term in (3. v1 . we can substitute this expression by M Eint . t) · ∇v1 P = 0. v1 . t).18) i=1 The interpretation of this factorization is that we assume that the electrons of the subensemble move independently of each other. xa . (3. It can be shown that (3. 0) 34 . . . va . t) = Eext (x.16). t) · ∇vi f (a) − m i=1 M f∗(a+1) Eint (xi . . (3. . . .17) In order to solve this equation we make the ansatz f (a) (x1 . m R2d M P (x2 . For this.17) for a = 1 gives ∂t P + v 1 · ∇ x 1 P − where Eeff (x.j=1 Z a X q − (M − a) div vi Eint (xi . ∂t f (a) + q − m a X i=1 a X i=1 a v i · ∇ xi f div vi (a) Z R2d q X Eext (xi . va . x∗ . vi . t)Eint (x.16) if P satisfies the above equation. xa . v∗ . t) · ∇vi f (a) m i=1 q Eint (xi .16) remains finite. . v2 . Thus.

n(x. t) = M P (x. v ∈ Rd . v ∈ Rd . v(t).20) This equation has the form of a single-particle Liouville equation with the force Eeff . we expect that 0 ≤ F (x. t) dt and therefore F (x(t). v(0) = v0 . t) ≤ 1. the expression 0 = ∂t F + v · ∇ x F − = q Eeff · ∇v F m d F (x(t). t) + ∂t F + v · ∇ x F − Rd (3. 35 .20) is supplemented by the initial condition F (x. v. v.19) is a nonlinear equation with a nonlocal nonlinearity of quadratic type.19)-(3. t).20) can be interpreted as the probability of a particle to be in the state (x. t) Eint (x. The quantity n(x. x. which in turn depends on the density n and hence on F. However. it does not account for strong short-range forces such as scattering of particles (see Section 3. t) = Rd x.3). Eeff (x. v) at time t. t ≥ 0. x∗ ) dx∗ . k. v. m Z n(x∗ . t > 0. m x(0) = x0 . t) = Eext (x. This means that (3. It provides a macroscopic description of the motion of many-particle systems with weak longrange forces. The whole information of the evolution of the electron subensemble is thus contained in the function P. t) represents the density of the electrons per unit volume.19)-(3. Indeed. t > 0. t) dv. The Vlasov equation (3. v0 ) ∈ [0. we obtain from the trajectory equations ∂t x = v. t) = FI (x0 . x. Many-particle physics enters only through the effective field Eeff . 1]. v. v(t). ∂t v = − q Eeff . x. assuming that 0 ≤ FI (x. We define F (x. v ∈ Rd . k) ≤ 1.admits such a factorization for all a ∈ N (Assumption 6). Z F (x. v ∈ Rd . 0) = FI (x. Since the solution F of (3. v).19) (3. The number density F satisfies the so-called classical Vlasov equation q Eeff · ∇v F = 0.

x ∈ R3 . satisfies the equation on ∆φ = f in R3 under some regularity assumptions on f. t > 0.21) . Eext (x. t) = curl Eext (x. Therefore Z Z 1 x−z 1 1 f (z)∆x f (z)div x dz dz = f (x) = 4π R3 |x − z| 4π R3 |x − z|3 and 1 0 = curl x ∇x φ(x) = curl x 4π We conclude that Z R3 f (z) x−z dz. y ∈ R3 . div Eeff (x. (3. Eint (x. t) − dz. t) = div Eext (x. by Coulomb’s law Z x−z +q C(z.1 (Coulomb force in R3 ) The most important long-range force acting between two electrons is the Coulomb force: x−y q .20)) Z q x−z Eeff (x. Then we can rewrite the above equation as div Eeff = − εs ∆Veff = q(n − C). x 6= y. t) = Eext (x. 4π R3 |x − z| x ∈ R3 . t). there is a potential Veff such that Eeff = −∇Veff .) Then the effective field reads (see (3. 36 x ∈ R3 . εs curl Eeff (x. εs we obtain q (n − C). curl Eext = 0. doping atoms in the semiconductor crystal).Example 3. t) dz. curl Eeff = 0 in R3 . |x − z|3 q n(x. n(z. t) = 4πεs R3 |x − z|3 where C is the number density of the background ions. t). y) = − 4πεs |x − y|3 where the permittivity εs is a material constant. εs Since Eeff is vortex-free. (The following considerations are also valid in non-vacuum. Since q div Eext = C. x. t) − We assume that the external field is generated by ions of charge +q which are present in the material (for instance. t) 4πεs R3 |x − z|3 It is well known that the function Z 1 f (z) φ(x) = dz. Then.

t) + Rd x ∈ Rd .11). t > 0. (3. t) = F (x. t) is also called the occupation number of state k in x at time t. k. F (x. formulated first by Boltzmann in 1872 for the description of non-equilibrium 37 . is called Poisson equation. k ∈ ∂B. and F (x. n(x∗ . x ∈ Rd . The Vlasov equation (3.3 The Boltzmann equation The Vlasov equation accounts for long-range particle interactions.24) We notice that the precise meaning of the number density F is the following: F (x. 0) = FI (x. 3. we obtain by proceeding as above the semi-classical Vlasov equation q ∂t F + v(k) · ∇x F − Eeff · ∇k F = 0. t).1). k). t) dk B and the initial condition F (x. k. x∗ ) dx∗ (3. k. k) ≤ 1. like collisions of the particles with other particles or with the crystal lattice. We present only a phenomenological derivation. k. t) = Z F (x. Instead of taking the classical Liouville equation (3. t) Eint (x.3) 0 ≤ F (x. are not included.6) as basis for the derivation of the Vlasov equation. we can also start from the semi-classical formulation (3. Short-range interactions. is referred to as Vlasov-Poisson system. k. Under the assumptions (3. with E eff = −∇Veff and (3. We wish to extend the Vlasov equation to include collision mechanisms. The number density is assumed to satisfy periodic boundary equations in k : x ∈ Rd . k ∈ B. k. if 0 ≤ FI (x. like the Coulomb force (see Example 3.19) with the Coulomb interaction field. d ≥ 1. −k.21).22) (3. t) is the ratio of the number of occupied states in the “volume” dx dk in the conduction band and the total number of quantum states in this volume in the conduction band.23) with the particle position density n(x. t > 0. k ∈ B. i.This equation which also holds in Rd . x ∈ Rd . t > 0. t) = Eext (x. Then (see also Section 2.e. which will lead to the Boltzmann equation.13) on the force fields.12) and (3. ~ Z Eeff (x. t) ≤ 1. k ∈ B.

v 0 . v 0 → v. v 0 → v.21) are termed Boltzmann-Poisson system. When the Coulomb force is used to model the long-range interactions. dF/dt. v 0 → v. v)F 0 (1 − F ) − s(x. In the continuum limit. we refer to the literature in [9. In order to derive an expression for Q(F ) we assume that the rate P (x. v. t) of the particle ensemble due to convection and the effective field. v ∈ Rd . v 0 . (3.19)) ∂t F + v · ∇ x F − q Eeff · ∇v F = Q(F ). v 0 . (3. t) for all velocities v 0 in the volume element dv 0 . The Boltzmann equation has two nonlinearities: a quadratic nonlocal nonlinearity caused by the self-consistent field Eeff and another quadratic nonlocal nonlinearity caused by the collision integral (3.) Then the rate of change of F due to collisions is the sum of P (x. v 0 → v. v 0 .20). t) that the state (x. Explicitely. v 0 . t) = s(x. v. v) is the so-called scattering rate.20). t) of a particle at (x. v)F (x.5. The starting point of the derivation is to postulate that the rate of change of the number density F (x. v) is not occupied at time t. t) and • the probability 1 − F (x. (3. see (3. m x.26). v. 1. t). v. t)).3. t) to change its velocity v 0 into v due to a scattering event is proportional to • the occupation probability F (x. and (3. t) = [P (x. F 0 = F (x. dt This equation has to be understood along the particle trajectories. v. v → v 0 . then (3. it reads (in the classical case. together with the effective field equation (3.25) where the effective field Eeff is given by (3. Rd where F = F (x. Sec. Q(F ). v 0 . balance: dF = Q(F ). the sum is in fact an integral and we get Z (Q(F ))(x. v 0 )F (1 − F 0 )] dv 0 . and the rate of change of F due to collisions.3] and [16].26). t)(1 − F (x. t)] dv 0 (3.26).25). (We made a similiar consideration in Section 2.25). t). v. v → v 0 . t) − P (x. For details on a more rigorous derivation. A rigorous mathematical 38 . Thus P (x.phenomena in dilute gases. t > 0. is called the classical Boltzmann equation. The equation (3. where s(x.26) d R Z = [s(x. t) − P (x.20) and the definition of the collision operator (3.

there are three main classes of scattering events: • electron-phonon scattering.24).analysis of the initial-value problem (3. We explain these collision mechanisms now in detail.25)-(3. x ∈ Rd . t > 0. k 0 )F (1 − F 0 )] dk 0 . 9. • ionized impurity scattering.23). 7]). B where F = F (x. At finite temperature. These names refer to the vibration models of the lattice (see [14. the atoms in a crystal lattice undergo variations about their fixed equilibrium positions. k. the function σα (x. The collision operator for electronphonon interactions is given by Z (Qα (F ))(x.27) is supplemented by the initial condition F (x. kB T 39 .28) and by the periodic boundary conditions (3. k)F 0 (1 − F ) − sα (x. x ∈ Rd .22) we can include the collision effects similiarly as above and obtain the semi-classical Boltzmann equation q (3. This equation models the semiclassical motion of electrons incorporating the quantum effects of the semiconductor crystal lattice as explained in Section 2. 0) = FI (x. and the scattering rate is sα (x. t). k. F 0 (F (x. Ch. k. k. ~ where the effective field Eeff is defined in (3. In semiconductor crystals.2. k ∈ B. k 0 )[(1 + Nα )δ(ε(k 0 ) − ε(k) + ~ωα ) + Nα δ(ε(k 0 ) − ε(k) − ~ωα )].2] or [28. k. t) = [sα (x. k 0 ) is symmetric in k and k 0 . k 0 . Starting from the semi-classical Vlasov equation (3. (3. These lattice vibrations are quantized and the quantum of lattice vibrations are called phonons. and • electron-electron scattering. Nα is the phonon occupation number given by Bose-Einstein statistics µ µ ¶ ¶−1 ~ωα Nα = exp −1 .26) (existence and uniqueness of solutions) is very difficult. k. k 0 . We can distinguish so-called acoustic phonons and optical phonons.27) ∂t F + v(k) · ∇x F − Eeff · ∇k F = Q(F ). ~ωα is the (constant) phonon energy. The Boltzmann equation (3. t). k 0 ) = σα (x. k. k ∈ B. Ch. 36] and to the review paper [4] for details on the mathematical analysis of this problem. k). We refer to the research papers [23.

(3. The influence of electron-electron interaction on the carrier dynamics is more pronounced in degenerate semiconductors in which Fermi-Dirac statistics instead of Maxwell-Boltzmann statistics has to be used (see Section 2. 9]. k 0 ∈ B. t).the index α refers to either “opt” for optical phonons or “ac” to acoustic phonons. k10 )F 0 F10 (1 − F )(1 − F1 ) B3 − see (x. k10 . t) and F 0 = F (x. t).30) . F1 = F (x. Qα is a distribution. k 0 ) is the transition rate from state k to state k 0 . t) and σimp is symmetric in k and k 0 [11].e. t). The collision operator Q(F ) in (3. leaving behind an ionized charged impurity center. B where F = F (x. k. F 0 = F (x. t). k. These ionized impurities can act as scattering agents for free carriers propagating through the crystal.18)). and δ is the delta distribution used in Section 2.3). k 0 . t) = [s(x. 6] or [14. k 0 . The above expression for sα shows that the scattering rates can be highly non-smooth. 40 ∀x ∈ Rd . When an atom different from the semiconductor material is introduced into the semiconductor it may donate either an electron or a hole. k. Ch. and F10 = F (x. k)F 0 (1 − F ) − s(x. Ch. k. k. the principle of detailed balance implies that s(x. For more details of scattering processes. k. but we do not consider it here. k 0 )F (1 − F 0 )] dk 0 .29) B where we have again set F = F (x. is a nonlocal nonlinearity of fourth order. k1 . Also electron-hole interactions are possible but we do not consider these collision events here. where F = F (x. In the following we assume that the collision operator is given by Z (Q(F ))(x. We study now some properties of the collision integral (3. The collision operator reads Z (Qimp (F ))(x. Since s(x. k. i. k 0 ) 0 = e(ε(k)−ε(k ))/kB T 0 s(x. k. t). t) = σimp (x. k 0 .29). k1 )F F1 (1 − F 0 )(1 − F10 )] dk 0 dk1 dk10 . k. The corresponding collision operator Z (Qee (F ))(x. we refer to [41.27) can generally be written as Q(F ) = Qopt (F ) + Qac (F ) + Qimp (F ) + Qee (F ).. The electron-electron interaction arises from the long-range nature of the Coulomb force. k. (3. k. k1 . The above transition rate is non-zero only if ε(k 0 ) − ε(k) = ±~ωα . k 0 . t) = [see (x. in fact. k) holds (compare with (2. k 0 . k 0 . F 0 = F (x. k. k10 . k 0 ) δ(ε(k 0 ) − ε(k)) (F 0 − F ) dk 0 .3. k. k . t). the rate accounts for phonon emission and absorption of energy ~ωα . The interaction of carriers with neutral impurities is also possible.

1 − F (x. k.Lemma 3. k)F 0 (1 − F ) dk dk 0 B2 B2 = 0. k. (1) It holds Z (Q(F ))(x. Then Lemma 3. k 0 ∈ B. k. (Q(F ))(x. k)F 0 (1 − F ) dk 0 dk − s(x.2 (see [36]) Let (3. h(k) = M (k). k 0 ) > 0 for all x ∈ Rd . t) −ε(k)/kB T e dk ≥ 0. k. (3.2(1) implies that the total number of electrons is conserved in time: Z Z n(x.27). The statements of Lemma 3. t). We set 1 − F (k) M (k) = e−ε(k)/kB T . k 0 . for all (regular) functions F : R3 × B × [0. k. where F = F (x.2(3) means that precisely the Fermi-Dirac distribution functions are in the kernel of the collision operator. x ∈ Rd . k. t). t) ε(k)/kB T (Q(F ))(x. k. t) and F 0 = F (x. t) χ e dk ≤ 0. k. k) dk = nI (x. 1] and all non-decreasing functions χ : R → R µ ¶ Z F (x. (2) It holds for all functions F : R3 × B × [0.2(2) are also called H-theorems. t > 0. Proof of Lemma 3. F (k) = 1 + exp((ε(k) − εF )/kB T ) Let F be a solution to the Boltzmann equation (3.30) hold for some function ε(k) and let s(x. k)F (1 − F ) dk dk − s(x. k 0 )F (1 − F 0 ) dk 0 dk 2 2 B ZB ZB = s(x. t) χ F (x. t) B ¶ µ Z 1 − F (x. t) dk = 0 B ∀x ∈ Rd . k. k.28). Finally. B B Physically. ∞) → [0. t) B (3) The property Q(F ) = 0 is equivalent to the existence of −∞ ≤ εF ≤ +∞ such that 1 . Lemma 3. ∞) → [0. (1) Changing k and k 0 in the second integral gives Z Z Z 0 0 0 Q(F ) dk = s(x. this is reasonable: collisions neither destroy nor generate particles. k. k ∈ B. k . k 0 . t) dk = FI (x. F (k) 41 . (2) We only show the second inequality. 1].2. t) = F (x. k. t > 0. k 0 . The proof of the first one is similar.

by changing k and k 0 and using (3. k ) = F F 0 (h − h0 )χ(h) dk 0 dk. k. k) 0 0 0 FF M χ(h ) − M χ(h ) dk dk 0 = 0 M F F 2 · ¸ ZB 1−F 1 − F0 0 s(x. k 0 ) 0 = F F (h0 − h)χ(h0 ) dk 0 dk. k 0 ) = . k.Then (3. M 0 . k. M 0 = M (k 0 ). (3. This implies F = 0 or h = h0 almost everywhere. and F 0 are non-negative and χ is non-decreasing. k. k 0 . h0 = h(k 0 ). k 0 ) 1 F F 0 (h − h0 )(χ(h) − χ(h0 )) dk dk 0 Q(F )χ(h) dk = 0 2 B M B ≥ 0. M (k) M (k 0 ) (3. F . k 0 ) 0 0 0 FF M χ(h ) − M χ(h ) dk 0 dk = 0 0 M F F 2 ZB s(x. k 0 ).32) and (3. k) s(x. M = M (k). since s(x.30) is equivalent to s(x.31) and we obtain with the notations h = h(k). the property Q(F ) = 0 is equivalent to F F 0 (h − h0 )2 = 0 for almost all k. k.31).33) yields Z Z s(x. with χ(x) = x.32) 0 M B2 and. . k. The equation h = h0 is equivalent to 1 − F (k 0 ) 1 − F (k) M (k) = M (k 0 ) F (k) F (k 0 ) 42 for almost all k. Z Q(F )χ(h) dk B · ¸ Z M 0 0 0 s(x. (3) By (2). k.33) 0 M 2 B Adding (3. k 0 ) 1 − F0 0 0 1−F FF M χ(h) dk 0 dk = M χ(h) − 0 0 M F F 2 ZB 0 s(x. k 0 ∈ B. (3. Z Q(F )χ(h) dk B · ¸ Z 1 − F0 0 1−F s(x. k 0 ∈ B. k. k 0 . k ) F (1 − F )χ(h) − F (1 − F )χ(h) dk 0 dk = 0 M 2 · ¸ ZB s(x.

t) . k 0 . t) ¿ 1. Z (Q(F ))(x.34) B where σ(x. 43 . Then 1 − F (k) is approximated by one in (3. k)(M F 0 − M 0 F ) dk 0 . k 0 . t) − M (k)n(x. k 0 )F ] dk 0 ZB s(x. k. ¤ In the literature. both sides are constant and we call this constant exp(−εF /kB T ) with εF ∈ R. k) = µZ F (x. • the relaxation-time approximation: (Q(F ))(x. k 0 .30). k) = [M (k)F 0 − M (k 0 )F ] dk 0 M (k) ZB = σ(s. k 0 )/M (k 0 ) is called collision cross-section. the collision cross-section σ(x.28) and. k. employing (3.Thus. k 0 . k. Choosing εF = ±∞ yields the other two possibilities F ≡ 0 or F ≡ 1. two approximations of the collision operator are frequently used: • the low-density approximation: Z (Q(F ))(x. B where M (k) = exp(−ε(k)/kB T ) and M 0 = M (k 0 ). k. Notice that by (3. These approximations can be derived as follows. But then 1 − F (k) e−εF /kB T = = e(ε(k)−εF )/kB T F (k) M (k) and F (k) = 1 + exp((ε(k) − εF )/kB T ))−1 .30). Notice that the constant must be positive since 0 ≤ F ≤ 1 expect if F ≡ 1. k). The low-density collision operator is obtained by assuming that the distribution function F is small: 0 ≤ F (x. k. k ) dk B 0 (3.35) ¶−1 is called the relaxation time describing the average time between two consecutive scattering events at (x. τ (x. t) = σ(x. (3. k. k 0 . k) 0 s(x. k) is symmetric in k and k 0 . k)F 0 − s(x. t) = [s(x. k) = s(x. t) = − where τ (x. k)(M F 0 − M 0 F ) dk 0 . k. k. k 0 .

t)M (k(t))] → 1 as t → ∞.e. the function relaxes to the equilibrium density nM from the perturbed state FI along the trajectories after a time of order τ.34) Z (Q(F ))(x. 3. the Boltzmann equation with the relaxation-time approximation for constant τ reads 1 dF = − (F − nM ). k) Along the trajectories (x(t). τ 0 It is possible to show that et/τ [F (x(t). k 0 . k 0 )(nM − F ) dk 0 B Z = s(x. where ∂t x = v(k).When the initial datum FI is close to a multiple of the so-called Maxwellian M (k) it is reasonable to approximate F 0 in (3. k(t)). t) − n(x. t)) B = − F (x. k. k. k(t). t) = e FI (x0 . t)M (k) .1. i. k)(nM M 0 − M 0 F ) dk 0 ZB = s(x. k0 ) + n(x(s). k.4 Extensions We discuss two extensions of the Boltzmann equation: • multi-valley models and • bipolar models. dt τ The solution of this linear ordinary differential equation (for given n(x. This explains the name relaxation time. x(0) = x0 . k(0) = k0 . t)) is Z 1 t −t/τ F (x(t). t > 0. k. k(t). t) − n(x(t). k 0 ) dk 0 · (n(x. 44 . t)M (k) − F (x. Then we obtain from (3. k. ~∂t k = −qEeff .. τ (x. t)M (k 0 ).1-3. t) = σ(x.34) by n(x. A summary of the main models derived in Section 3. s)M (k(s))e(s−t)/τ ds.3 and its relations are presented in Figure 3.

kz )> . Ch. the (conduction band) energy ε(k) has one maximum and several minima which are called energy valleys.and X-valleys. ky .1: Relations between the (semi-)classical Liouville. Since we assume low field strengths. More precisely. 2 m∗Lx m∗Ly m∗Lz where m∗Γα . we split the distribution function F into a part FΓ corresponding to the Γ-valley and 45 . k = (kx . we will consider only the Γand L-valleys. In the semiconductor material GaAs. 4]. Then.classical ¾ no two-particle interactions Liouville classical ¾ Vlasov 6 no collisions 6 parabolic band parabolic band semi-classical ¾no two-particle interactions Liouville classical Boltzmann parabolic band semi-classical ¾ no collisions Vlasov 6 semi-classical Boltzmann Figure 3.2 [28. We assume furthermore the parabolic band approximation. GaAs has three valleys: the low-energy Γ-valley and the higher energetic L. after a suitable translation and rotation of the three-dimensional k-space. ! à ky2 ~2 kz2 kx2 εΓ (k) = ∆Γ − + + . 2 m∗Γx m∗Γy m∗Γz à ! ky2 ~2 kx2 kz2 εL (k) = ∆L + + + .2: Schematic band structure of GaAs. in the different directions. respectively. m∗Lα are the effective masses of an electron in the Γ-valley. Vlasov and Boltzmann equations. As the highest energy X-valley can be occupied only at very high electric field strengths. see Figure 3. L-valley. ε(k) 6 conduction band 6 energy gap valence band ? - L Γ X |k| Figure 3.

and L-valleys. ~ q ∂t FL + vL (k) · ∇x FL − Eeff · ∇k FL = QL (FL ) + QL→Γ (FΓ . FL ). L. R3 It can be shown similarly as in Lemma 3. k. Z Eeff (x. respectively (see Section 2. R3 Z nα (x. QΓ (FΓ ) and QL (FL ) are the intravalley low-density collision operators Z Qα (Fα ) = σα (x. t) + nL (x∗ . α = Γ. α = Γ. k) of the Γ-valley into a state (x. similarly for sL→Γ (x. k)(Mα (k)Fα0 − Mα (k 0 )Fα ) dk 0 . k 0 )ML (k 0 )FΓ ) dk 0 QΓ→L (FΓ . t) + FL (x. k. t). k. k)ML (k)FΓ0 − σL→Γ (x. k 0 )MΓ (k 0 )FL ) dk 0 R3 sΓ→L (x. k. vΓ (k) = R3 QΓ→L and QL→Γ are the intervalley low-density collision operators Z (σL→Γ (x. k 0 . and the Maxwellians MΓ and ML are given by µ ¶ µZ ¶ ¶−1 µ εα (k) εα (k) ∗ ∗ Mα (k) = Nα exp − . k 0 . and the functions FΓ and FL are satisfying the semi-classical Boltzmann equations q ∂t FΓ + vΓ (k) · ∇x FΓ − Eeff · ∇k FΓ = QΓ (FΓ ) + QΓ→L (FΓ . k) ∀x. Thus. t) dk. Indeed. ~ where 1 1 ∇k εΓ (k). k 0 ∈ Rd . t) + (nΓ (x∗ . k. α = Γ. k 0 ). t) = FΓ (x. k. Nα = dk .2). k. exp − kB T kB T R3 The effective field Eeff is computed from (3. 46 . k 0 ) = σL→Γ (x. FL ) = 3 ZR QL→Γ (FΓ . FL ). x∗ ) dx∗ .23).e. k)MΓ (k)FL0 − σΓ→L (x.a part FL corresponding to the L-valley. the electrons move only within each valley since the transfer to a higher-energetic valley requires the presence of high electric fields. vL (k) = ∇k εL (k) ~ ~ denote the mean velocities of the electrons in the Γ. L. t) = Eext (x. for a single L-valley. FL ) = (σΓ→L (x. k 0 . k. k. k 0 ) is the cross-section from the state (x. k 0 ) of the L-valley. k 0 . t) = Fα (x. t)) Eint (x. i.2 that under the assumption σΓ→L (x. L. F (x. k.

energy ? d emission valence band - k ¾ t energy absorption valence band - k Figure 3. For such a process. Radiative generation events occur from the absorption of a photon of energy greater than or equal to the bandgap energy. • radiative generation-recombination. FL ) = 0 is equivalent to (FΓ . So far we have only considered the transport of electrons in the conduction band. The basic mechanisms for generation-recombination processes are • Auger/impact ionization generation-recombination. 47 . FL ) = QL→Γ (FΓ .(MΓ . In a radiative recombination event. leaving a hole in the valence band behind it. an electron from the conduction band recombines with a hole from the valence band emitting a photon. in which an electron-hole pair is generated. which is termed generation of an electron-hole pair.the property QΓ→L (FΓ . occupying an empty state. ML ). The inverse Auger process.2). An Auger process is defined as an electron-hole recombination followed by a transfer of energy to a free carrier which is then excited to a higher energy state. ε(k) 6 conduction band ε(k) 6 conduction band t d 6 . also holes in the valence band contribute to the carrier flow in semiconductors (see Section 2. energy absorption is necessary. is called impact ionization. It is possible that an electron moves from the valence band to the conduction band. and • thermal generation-recombination. The inverse process that an electron of the conduction band moves to the lower energetic valence band. thermal recombination or generation events arise from phonon emission or absorption.3).3: Recombination (left) and generation (right) of an electron-hole pair. The energy comes from the collision of a high-energy free carrier with the lattice. For such an event. However. Finally. energy is emitted. The energy lost by the electron is equal to the energy gap of the material. and a photon of this amount of energy is produced. FL ) = const. respectively (see Figure 3. is called recombination of an electron-hole pair.

k ) 1 − exp Fn Fp dk 0 .37) where 1 1 ∇k εn . k 0 ). t) = ZB (Ip (Fn . in the lowdensity approximation. k. k) ≥ 0 is the analogous recombination rate. k 0 . the effective field is given by Z x − x∗ 1 ρ(x∗ . Similarly as for the transition rates sn and sp (see (3.The evolution of the distribution functions Fn of the electrons and Fp of the holes is given by the Boltzmann equation including an operator accounting for the recombination-generation processes. t) = [g(x. B Here g(x. and r(x. k 0 )F (1 − F )] dk 0 . k . Fp ). k. Fp ))(x. Fp ). k 0 )(1 − Fn0 )(1 − Fp ) − r(x. k 0 . (In (Fn . k ) = exp g(x. (In (Fn . k.30)) the relation µ ¶ εn (k) − εp (k 0 ) 0 r(x. k. Fp ))(x. v p = ∇k εp ~ ~ are the mean velocities related to the electron conduction band εn and the hole valence band εp . k. p. t) = [sα (x. k. k) kB T is assumed to hold. q ∂t Fn + vn (k) · ∇x Fn − Eeff · ∇k Fn = Qn (Fn ) + In (Fn . and the recombination-generation operators are given by Z ¤ £ g(x. k 0 ) ≥ 0 is the rate of generation of an electron at the state (x. k)F 0 (1 − F ) − sα (x. t) = g(x. k) 1 − exp k T B · µ ¶ ¸ ZB εn (k 0 ) − εp (k) 0 0 (In (Fn . ~ (3. k. Qn and Qp are the collision operators Z (Qα (Fα ))(x. vn = B α = n. t) dx∗ . k 0 . k 0 )Fn Fp0 dk 0 . k T B B The positive sign for the term involving Eeff in the Botzmann equation (3. Fp ))(x. k)(1 − Fn )(1 − Fp0 ) − r(x. More precisely. k)Fn0 Fp ] dk 0 . Fp ))(x. k. in the semi-classical framework. ~ q ∂t Fp + vp (k) · ∇x Fp + Eeff · ∇k Fp = Qp (Fn ) + Ip (Fn . In the case of Coulomb forces in R3 . k 0 . as follows: · µ ¶ ¸ Z εn (k) − εp (k 0 ) 0 0 Fn Fp dk 0 . k 0 . k. k) and of a hole at the state (x. t) = 4πεs R3 |x − x∗ |3 48 . t) = g(x. respectively.37) for the holes comes from the opposite flow direction of the positively charged holes in the electric field Eeff . k. Then the operators In and Ip can be written.36) (3. k. Eeff (x.

B B Thus the Poisson equation (3. t) = Fn (x.2(1) and by definition of In and Ip . t) dx = ∂t Rd Rd B by Lemma 3. If the doping profile C does not depend on t. Fp )) dk dx = 0.where ρ is the total space charge density.21) for the electrostatic potential defined by E eff = −∇Veff writes εs ∆Veff = q(n − p − C).36) and (3. k. with which the semiconductor crystal is doped (see Section 2. The charge density is the sum of the electron density n. we obtain the conservation of the total charge density Z Z (n(x. with corresponding charges +q or −q. t) = Fp (x. t) − p(x. the hole density p and the densities ND . due to recombination-generation effects.37) and integrating over x ∈ Rd and k ∈ B yields Z Z Z (In (Fn . The total number of each type of particles is not conserved anymore. we have set Z Z n(x. Fp ) − Ip (Fn . t) dk. where C = ND − NA is the doping profile. t) dx = ∂t ∂t Rd Rd 49 . Here.3): ρ = q(−n + p − NA + ND ). ρ(x. respectively. However. k. taking the difference of the Boltzmann equations (3. t) − C(x)) dx = 0. p(x. NA of the implanted positively charged donor ions and the negatively charged acceptor ions. t) dk. (n − p)(x.

0) = ψI (x). . t) = ψ(r. x. s ∈ RdM . where x = (x1 . . s. are sufficiently simple to allow for efficient numerical simulations. are given in terms of the density matrix by n(x. t).2) with respect to t and using the Schr¨odinger equation (4. ~ = h/2π is the reduced Planck constant. r. q the elementary charge. . Another formulation of the motion of the electron ensemble can be obtained using the so-called density matrix ρ(r. quantum mechanical transport phenomena play an important rule in the function of the device.2) The electron density and current density. i2 = −1. t) = ψ∇x ψ − ψ∇x ψ (x. on one hand.4) Differentiating (4. t) = ρ(x. 2m j=1 j ψ(x. x ∈ RdM . t > 0. we start with the Schr¨odinger equation. t)ψ(s. 2m (4. m electron density: where ψ is the complex conjugate of ψ. Therefore.3) (4. xM ).1) x ∈ RdM . t > 0. (4. (4. t)ψ. ¢ i~q ¡ J(x. . In order to derive such models.1) 50 . t). are capable of describing quantum effects and. ~q electron current density: J = − Im(ψ∇x ψ). on the other hand. V the real-valued electrostatic potential. respectively. Macroscopic variables are defined by n = |ψ|2 . t) is called the wave function of the electron ensemble.1 Quantum Kinetic Transport Equations The Wigner equation As the dimensions of a semiconductor device decrease. it is of great importance to devise transport models which. t) 2m i~q = (∇s − ∇r )ρ(x. The motion of an electron ensemble consisting of M particles in a vacuum under the action of an electric field E = −∇x V is described by the Schr¨odinger equation M ~2 X i~∂t ψ = − ∆x ψ − qV (x.4 4. and ψ = ψ(x. t). x. m the electron mass.

5) + ψ(r. t) = div η (∇r ρ + ∇s ρ) x + η. s. t) − 2m ~2 (∆s ρ − ∆r ρ)(r. η. t > 0. 2m 2m (4.8) . t)ψ(s. t) + ψ(r. t . t) (4. s. m x. t). The kinetic form of the quantum equations is obtained by a change of unknowns and a Fourier transformation. Introduce the change of coordinates r =x+ and set ~ η. · µ ¶ µ ¶¸ im ~ ~ (δV )(x. s. t))ρ(r. = − 2m with r. t)ψ(s. t) µ 2 ¶ ~ ∆r ψ + qV ψ (r. 2m Hence the transformed Heisenberg equation for u reads ∂t u + idiv η (∇x u) + where q (δV )u = 0. η. We compute µ ¶ ~ ~ div η (∇x u)(x. η has the dimension of inverse velocity s/cm. η. t) − V (r. t − V x − η. t 2m 2m ~ = (∆r ρ − ∆s ρ)(r. t) = i~ ∂t ψ(r.6) Since (~/2m)η has the dimension of length and ~/2m has the dimension of cm2 /s.7) (4. 2m s=x− ~ η 2m µ ¶ ~ ~ u(x. s. s ∈ RdM . η ∈ RdM . t . x − η. Thus the variable v in the Fourier transform of a function g(v) has the dimension of velocity cm/s. t) = 2m ¶ µ ~2 ∆s ψ − qV ψ (s. We recall that the Fourier transform F is defined by Z 1 (F g)(η) = gˆ(η) = g(v)e−iη·v dv (2π)dM/2 RdM for (sufficiently smooth) functions g : RdM → C with inverse Z 1 −1 ˇ (F h)(v) = h(v) = h(η)eiη·v dη (2π)dM/2 RdM for functions h : RdM → C. t) = V x+ η. x − η.leads to the Heisenberg equation ³ ´ i~∂t ρ(r. t). t) − q(V (s. t)∂t ψ(s. ~ 2m 2m 51 (4. t > 0. t) = ρ x + η.

t) = RdM 52 . t) dv.3) and n(x. = −q J(x. t) = ρ(x. t) = −q RdM since the first identity follows from (4. x. It was introduced by Wigner in 1932 [43]. i~q (∇s − ∇r )ρ(x. x. t) = Z RdM w(x. 2m 2m x. ˆ 0. using (4.The initial condition is µ u(x.4). v. η ∈ RdM . t) Z vw(x. t) dv. v. v. t) = (2π) dM/2 w(x. ˆ η. c η. (4. t) = u(x. 0. v. t) 2m = −iq(2π)dM/2 (∇η w)(x. t) = −iq(∇η u)(x. t) = w(x. t) = −q(2π)dM/2 vw(x. 0. t) dv. t) = w(x. η. 1 w(x. We prefer to work with the variables velocity v and space x instead of inverse velocity η and space x and apply therefore the Fourier transformation to u.9) RdM Z vw(x. and therefore. ˆ 0. (4. 0) = ψI ¶ µ ¶ ~ ~ x+ η ψI x − η . t) dv. t)ve−iη·v dv = (2π)dM/2 RdM = vw(x. c 0. and for the second identity we use the fact that the Fourier transform translates differential operators into a multiplication: Z i i(∇η w)(x. The function w = (2π)−dM/2 F −1 u = (2π)−dM/2 uˇ or. v.10) J(x. t). v. v. t)∇η e−iη·v dv (2π)dM/2 RdM Z 1 w(x. t) = (2π)dM Z RdM ¶ µ ¶ ~ ~ η ψ x− η eiη·v dη ψ x+ 2m 2m µ is called Wigner function. in terms of the wave function. The macroscopic electron density n and the current density J can now be written as Z n(x.

t) (4. t) := = = 1 [(δV )u]∨ (x. it holds \ θ[V ]w(x. whose Fourier transform acts as a multiplication operator on the Fourier transform of the function. (4. v. v. v ∈ RdM . t) eiη·(v−v ) dv 0 dη. v 0 . v. 2m 2m x. v. η. m (4.9) and (4.1).The integrals (4. The initial condition for w reads w(x. t)w(x. η.12) (2π)dM/2 Z 1 (δV )(x.12) is a pseudo-differential operator. v).14) where 1 wI (x. η. in analogy to the classical situation (see Section 3. t))eiv·η dη (2π)dM/2 RdM Z v ∇x u(x. t). v.7) for u : ∂t uˇ + i(div η ∇x u)∨ + q [(δV ) u]∨ = 0. t) eiη·v dη (2π)dM RdM Z Z 1 0 (δV )(x.11) Using ∨ i(div η ∇x u) (x. is called a linear pseudo-differential operator [42]. t)eiv·η dη · (2π)dM/2 RdM v · ∇x uˇ(x.15) The operator (4. η. v ∈ RdM . v) = (2π)dM Z RdM µ ¶ µ ¶ ~ ~ ψI x + η ψI x − η eiv·η dη. η. t) = (δV )(x. an operator. t) = = = = Z i (div η ∇x u(x. (4. x. η. v. m x.11) ∂t w + v · ∇ x w + q θ[V ]w = 0. respectively. t). 53 .13) This equation is called Wigner equation or quantum Liouville equation. and (θ[V ]w) (x. ˆ η. The transport equation for w is obtained by taking the inverse Fourier transform of the equation (4. t > 0. Generally. t) w(x. (4. t) u(x. v ∈ RdM . dM (2π) RdM RdM it follows from (4. Indeed. t) (2π)dM/2 v · ∇x w(x. where we have employed integration by parts. η.10) are called the zeroth and first moments of the Wigner function. 0) = wI (x.

t) = (2π)dM Z RdM µ ¶ µ ¶ ~ ~ η. η) 54 . η. • the relation between the solution of the Wigner equation and the solution of the Schr¨odinger equation.1) if and only if the initial datum wI satisfies (4. θ[V ] is a pseudo-differential operator and the Wigner equation (4. as “~ → 0”. t) → i∇x V (x. θ[V ]w → i(2π)−dM/2 [(∇x V · η) u]∨ = (2π)−dM/2 ∇x V · ∇v uˇ = ∇x V · ∇v w.16) holds true. Therefore.6). For more general initial data.15). (δV )(x. as “~ → 0”. It can be shown that (φ(j) φ(k) )j.k∈N is a complete orthonormal system in L2 (RdM × RdM ) and that ρI (r.16) holds the quantum state of the electron is fully described by the single wave function ψ. However. we can derive a similar expression.13) becomes.13)-(4. v)|2 dx dv < ∞ .and so. (4. the above limits have to be understood in a formal way. (4. namely • the semi-classical limit. We discuss now some properties of the Wigner equation. t) · η and. It is interesting to perform the formal semi-classical limit “~ → 0”. We compute. ∂t w + v · ∇ x w + q ∇x V · ∇v w = 0. and • the question of positivity of the solution of the Wigner equation. t ψ x − η. there exists a complete orthonormal system (φ(k) )k∈N of functions φ(k) in L2 (RdM ) (defined similarly as above). If (4. t eiv·η dη. m and we recover the classical Liouville equation (3. R2dM From functional analysis. For this we choose the initial data Z n o 2 dM dM dM dM wI ∈ L (R × R ) = w : R × R → C : |w(x. we cannot expect that (4. In quantum physics this is referred to as a pure quantum state. ψ x+ 2m 2m t > 0. Clearly. The solution of the initial-value problem (4.16) where ψ solves (4.13) is a linear pseudo-differential equation. v.14) is given by 1 w(x. s) = wˆI (x. using i(ηu)∨ = ∇v uˇ.

t ψ η. 2m ψ (k) (x. 1 w(x. dM/2 (2π) k∈N If the initial electron density is non-negative or. t ψ η. t)|2 . t) = (2π)dM Z RdM µ ¶ µ ¶ ~ ~ ψ x+ η. t eiv·η dη 2m 2m is non-negative if and only if either ψ ≡ 0 or ¡ ¢ ψ(x. x ∈ RdM . if λk ≥ 0 for all k ∈ N. v. . t > 0. t eiv·η dη.14) is given by µ ¶ ¶ µ Z X ~ 1 ~ (k) (k) x− η. w(x. 0) = φ(k) (x). This would allow for a probabilistic interpretation of the Wigner function.13)-(4. t x− (2π)dM/2 k∈N 2m 2m η=0 X λk = |ψ (k) (x. However. Let ψ (k) be the solution of the Schr¨odinger equation ~2 ∆x ψ (k) − qV ψ (k) . The electron density is Z n(x. t) = λk ψ x+ (2π)dM k∈N 2m 2m dM R for t > 0. s) φ(k) (r)φ(k) (s) dr ds. more precisely. t) dv RdM dM/2 = (2π) w(x. the electron density is non-negative for all t > 0. 55 x ∈ RdM . t > 0. generally this is not true. i~∂t ψ (k) = − x ∈ RdM . t ψ x − η.can be expanded in the series ρI (r. t) = w(x. ˆ 0. v. t) " ¶ ¶# µ µ X 1 ~ ~ (k) = λk ψ (k) x + η. v. This means that the Wigner equation is capable of describing so-called mixed quantum states. One may ask if also the Wigner function is non-negative for all t > 0 if this is true initially. It is shown in [30] that for a pure quantum state. s) = X λk φ(k) (r)φ(k) (s) k∈N with λk = Z RdM Z RdM ρI (r. Then the solution of the Wigner equation (4. t) = exp −x> A(t)x − a(t) · x + b(t) .

t).2. In this section we derive the quantum analogue of the classical Vlasov equation. 2. where VL is the lattice potential satisfying VL (x + γ a~j ) = VL (x) x ∈ R3 . In particular.12). 38] for details on the derivation. and the function w is the inverse of the Fourier transform of the density matrix transformed from (r. The motion of the particle ensemble is described by the wave function ψ which is a solution of the many-particle Schr¨odinger equation (4.1). t > 0.where A(t) is a CdM ×dM matrix with symmetric positive definite real part and a(t) ∈ CdM . v)-space of dimension 2d. Consider an ensemble of M electrons with mass m in a vacuum under the action of the real-valued electrostatic potential V (x. 4. By using a Bloch decomposition and performing the limit γ → 0. b(t) ∈ C. η) as in (4. We proceed similarly as in Section 3. The Wigner equation (4. with the primitive vectors a~j of the lattice and the lattice length scale γ (see Section 2. the quantum Vlasov equation which acts on a low-dimensional (x. The pseudo-differential operator θ[V ] is defined as in (4. x ∈ RdM . A necessary condition for the non-negativity of w for mixed quantum states is not known. s) to (x. We assume: 56 .6). • Short-range or long-range interactions are not included. j = 1. we impose the following assumptions. 2m x ∈ R3 .2 The quantum Vlasov and quantum Boltzmann equation The quantum Liouville equation has the same disadvantages as its classical analogue: • The equation has to be solved in a very high-dimensional phase space since M À 1. 3. and its numerical solution is almost unfeasible. The motion of one electron in the crystal is described by the Schr¨odinger equation i~∂t ψ = − ~2 ∆x ψ − q(VL + V )ψ.1). t > 0.17) where v(k) = (1/~)∇k ε(k) and ε(k) is the energy band in which the electrons are moving.13) does not account for the effect of the crystal lattice on the motion of the electron ensemble. it is possible to derive the Wigner equation in a crystal: q ∂t w + v(k) · ∇x w + θ[V ]w = 0. ~ (4. We refer to [6.

It is possible to use. remains invariant under any permutations of the r. sM . . 0) = sign(π) ψ(xπ(1) . xM .18) for all permutations π of the set {1. t)ψ(s. .20) as a hypothesis which has the advantage that the condition can be easily interpreted physically. . t) (4. We discuss the assumptions. . . . j = 1. . sj ∈ Rd . . . . . t) + V (x1 . . the anti-symmetry of ψ is conserved for all time if ψ is anti-symmetric initially. . xj ) = Vint (xj . . . t) = ρ(rπ(1) . i. rM ). It is possible to show that then. . and of the order of magnitude 1/M as M → ∞. . . . t). . . . . xM . . xM . rπ(M ) . • The potential can be decomposed as M X M 1X Vext (xj . .20) for all permutations π of {1. . .20) and the Pauli exclusion principle as the hypotheses. . t) = V (xπ(1) . sπ(M ) .19) is necessary since each electron-electron pair in the sum of two-particle interactions is counted twice. 2 i. . rM . s1 .18). 0) (4. . the condition (4. . .20) does not imply (4. . M } and for all x = (x1 . . M.and s-arguments: ρ(r1 . t ≥ 0. . t) for all permutations.• The initial wave function is anti-symmetric: ψ(x1 . t) = 0 if xi = xj for i 6= j. We prefer to use the slightly stronger condition (4. . The factor 12 in (4. . . However.18). .e. We would need to assume (4. . xi ) for all i. .19) where Vint is symmetric. . Notice that the symmetry of Vint implies V (x1 . . . (4. t ≥ 0. . . . xj ). s. . Vint (xi . . . . sM ) ∈ RdM . . xπ(M ) .j=1 j=1 (4. sπ(1) . . t) = Vint (xi .20) is satisfied if either the wave function is anti-symmetric or symmetric. In fact. instead of (4. 57 . s = (s1 . xπ(M ) . . r = (r1 . This expresses the fact that the electrons are indistinguishable. . . . The anti-symmetry property represents the Pauli exclusion principle since it implies that ψ(x1 . M } and all ri . The first hypothesis implies that the ensemble density matrix ρ(r. . . xM . meaning that double occupancy of states is prohibited. . .18) as a hypothesis. t) = ψ(r. xM ) ∈ RdM . . . (4. .

∗ Since we assume that Vint is of the order of magnitude 1/M as M → ∞. . − 2 j. . The evolution of the complete electron ensemble is governed by the Heisenberg equation (see (4.`=1 We set uj = sj = rj for j = a + 1. ρ (r . . .5)) M M X ¢ ~2 X ¡ i~∂t ρ = − ∆ sj − ∆ r j ρ − q (Vext (sj . . . . . . . s(a) . s(a) . u∗ ) − Vint (rj . . t) − Vext (rj . . a} and all ri . . the subensemble density matrices satisfy ρ(a) (r1 . . integrate over (ua+1 . after an analogous calculation as in Section 3. sj ∈ Rd . . M in the above equation. t) − Vext (rj . s(a) = (s1 . Due to (4. neglecting terms of order 1/M. .We wish to model the evolution of subensembles. t). sπ(a) . r` )) ρ. . t) − Vext (rj . . t))ρ 2m j=1 j=1 M q X (Vint (sj . . . duM . . ra . u∗ . u∗ )) M ρ(a+1) du∗ . uM ) dua+1 . t) = Rd(M −a) where r(a) = (r1 . . . t ≥ 0.21) to obtain. i~∂t ρ (a) M M X ¢ (a) ~2 X ¡ ∆ sj − ∆ r j ρ − q (Vext (sj . we get for fixed a ≥ 1 and M À 1. sa . . . . . s . . .2. . ∗ j=1 Rd 58 . . t) (4. sa ) ∈ Rda . . t))ρ(a) ∆ sj − ∆ r j ρ − q 2m j=1 j=1 Z a X −q(M − a) du∗ . t)) ρ(a) = − 2m j=1 j=1 Z a X −q (Vint (sj . . . s1 .21) for all permutations π of {1. . . . . ua+1 . . The density matrix of a subensemble of particles is defined by Z (a) (a) (a) ρ(r(a) . u∗ ) − Vint (rj . u∗ )) ρ(a+1) ∗ j=1 Rd for 1 ≤ a ≤ M − 1. uM . . ra ). t) = ρ(a) (rπ(1) . (Vint (sj . sπ(1) . . . s` ) − Vint (rj . .20). where ρ(a+1) = ρ(a+1) (r(a) . uM ) ∈ Rd(M −a) and use the indistinguishability property (4. rπ(a) . . u∗ . ua+1 . . a quantum equivalent of the BBGKY hierarchy: i~∂t ρ (a) M M X ¢ (a) ~2 X ¡ = − (Vext (sj . .

t). Contrary to the classical Vlasov equation. t) Vint (x. sa . j=1 where R solves the equation i~∂t R = − ~2 (∆s − ∆r )R − q(Veff (s.1). 0) is positive semi-definite. t − Veff x − η U = 0. We multiply (4. ra . t) + Z Rd M R(z. if the initial single-particle density matrix R(r. t).22) is derived as in Section 4. the discussion in Section 4. sj . t)Vint (x. . 59 . x. t))R. t) = a Y R(rj . 0.22) by M. . s. t) + Rd where n(x. the number density n remains non-negative for all times. η. As the effective potential depends on the Wigner function W. m x. t) is the quantum electron number density. s. v. . introduce the change of coordinates r =x+ ~ η. The kinetic formulation of (4. s1 . v ∈ Rd . ∂t U + idiv η ∇x U + i ~ 2m 2m Finally. s ∈ Rd . it is a nonlinear pseudo-differential equation. t) = M R(x. Then U solves the equation µ µ µ ¶ ¶¶ ~ ~ q Veff x + η. 2m s=x− ~ η 2m and set U (x. t > 0. a particular solution of this equation is given by the so-called Hartree ansatz ρ(a) (r1 . 2m r.Similarly to the classical case. t > 0. (4. z) dz. . the inverse Fourier transform W = (2π)−d/2 Uˇ is a solution of the quantum Vlasov equation ∂t W + v · ∇ x W + q θ[Veff ]W = 0.23) The pseudo-differential operator θ[Veff ] is defined as in (4. t) = Z Rd W (x. . However.24) Veff (x. t) = Vext (x. t) = M R(r. z.12).1. . t) = Vext (s. (4.22) with the effective potential Veff (x. t) dv = U (x. . (4. t) − Veff (r. . and the effective potential is Z n(z. the quantum Vlasov equation does not preserve the non-negativity of the solution W (cf. z) dz.

For the first two generalizations. For more realistic models. for instance) is a very difficult task. a usual choice for Vint is the Coulomb potential Vint (x. t) q dz Veff (x. the equations have to be solved in a bounded domain with appropriate boundary conditions at the device contacts and insulating surfaces.17)). we refer to [34. where C(x) = − εs Vext (x) q is the doping concentration if Vext is generated by ions of charge +q in the semiconductor material. One approach is to formulate the so-called quantum Boltzmann equation ∂t W + v · ∇ x W + q θ[Veff ]W = Q(W ). t) − 4πεs R3 |z − x| solves the Poisson equation εs ∆Veff = q(n − C). • Short-range interactions modelled by scattering events of particles have to be included in the model.2 has been shown that the effective potential Z n(z. The quantum mechanical modelling of collisions of electrons (with phonons. t > 0. Ch. t) = Vext (x. . In Section 3. The presented quantum Vlasov equation models the motion of an ensemble of many particles in a vacuum taking into account long-range particle interactions. • As the semiconductor device is bounded.1). y ∈ R3 .In the semi-classical limit “~ → 0” the quantum Vlasov equation formally converges to the classical Vlasov equation ∂t W + v · ∇ x W + q ∇x Veff · ∇v W = 0. the following issues should be modeled too: • The electrons are moving in a crystal and not in a vacuum. y) = − q 1 . x 6= y. 4πεs |x − y| x. where εs denotes the permittivity of the semiconductor crystal (see Example 3. 1] (also see (4. m 60 x. v ∈ Rd . m In semiconductor modelling.

Sec. t) variables which reduces to a model in the (x.26) A summary of the kinetic models derived in this and the previous section is presented in Figure 4. v) dv. Z Z W (x. W0 is the density of the quantum mechanical thermal equilibrium (see [39. τ n0 where now n(x. and T0 is the lattice temperature. t) = Z Rd W (x. t) variables in the parabolic band approximation. where τ is the relaxation time. τ ~2 (4. t) dk. k. n0 (x) = Z Rd W0 (x. Notice that for each model. 2] for its definition). τ n0 or the Fokker-Planck model 1 Q(W ) = div v τ µ k B T0 ∇v W + vW m is often used.1. k) dk. n0 (x) = n(x. k. t) dv. 61 . and the Fokker-Planck terms is given by µ ¶ 1 mkB T0 Q(W ) = div k ∇k W + kW . there is an energy-band version in the (x. m (4.23). v. In the case of the energyband quantum Boltzmann equation ∂t W + v(k) · ∇x W + q θ[Veff ]W = Q(W ). t) = Rd Rd ¶ . W0 (x. the relaxation-time model ¶ µ 1 n Q(W ) = W0 − W .25) the above collision models read as follows: The relaxation-time collision term is ¶ µ 1 n Q(W ) = W0 − W .by adding a heuristic collision term to the right-hand side of the quantum Vlasov equation (4. v. In numerical studies.

5) (5. kB T Z (Ip (fn . k. fp ))(x. k. (5. 5 5.1: Relations between the classical and quantum kinetic equations. ~ q ∂t fp + vp (k) · ∇x fp + E · ∇k fp = Qp (fp ) + Ip (fn .1 From Kinetic to Fluiddynamical Models The drift-diffusion equations: first derivation We derive the drift-diffusion equations (formally) from the bipolar Boltzmann equations q ∂t fn + vn (k) · ∇x fn − E · ∇k fn = Qn (fn ) + In (fn . k. k 0 ) B ¶ µ ¶ ¸ · µ εn (k 0 ) εn (k) 0 fn − exp − fn dk 0 . k.1) (5.4) kB T kB T and the recombination-generation rates Z (In (fn . k 0 ) ·B µ ¶ ¸ εn (k) − εp (k 0 ) 0 × exp fn fp − 1 dk 0 . k. t) = − g(x. k. k. k 0 ) B · µ ¶ µ ¶ ¸ εp (k) εp (k 0 ) 0 × exp − fp − exp − fp dk 0 .no two-particle Liouville ¾ interactions 6 ¾ no collisions 6 “~ → 0” quantum Liouville Vlasov “~ → 0” ¾no two-particle interactions quantum Vlasov ¾ no collisions Boltzmann “~ → 0” 6 quantum Boltzmann Figure 4. t) = φp (x. t) = − g(x. k 0 ) ·B µ ¶ ¸ εn (k 0 ) − εp (k) 0 × exp fn fp − 1 dk 0 . k. fp ) ~ (5. fp ))(x.6) . fp ).3) × exp − kB T kB T Z (Qp (fp ))(x. (5. t) = φn (x. kB T 62 (5.2) with the low-density collision operators Z (Qn (fn ))(x.

and B denotes the Brillouin zone. ~ mn ~k 1 . vp (k) = − ∇k εp (k) = ~ mp vn (k) = In particular. For this. we can replace B by Rd in the above integrals. k 0 .2). εv the valence band maximum.1) and (5. τR 1 Ip = Ips τR In = (5. 2mp where εc denotes the conduction band minimum. and mn and mp are the effective masses of the electrons and holes. we assume that τ c ¿ τR . The mean free path is the average time between two successive collisions. scaling 1 Qns . (3) The reference length ι0 is given by the geometric average of the mean free paths ιc := τc v¯ and ιR := τR v¯: √ ι0 = ι R ιc . We assume the parabolic band approximation εn (k) = εc + ~2 |k|2 . 2mn εp (k) = εv − ~2 |k|2 .8) with the collision relaxation time τc and the recombination-generation relaxation time τR . 63 . i.7) (5. t). fj0 means evaluation at k 0 . In order to make this statement more precise. τc 1 Qps . j = n. The drift-diffusion equations are derived under the assumption that collisions occur on a much shorter time scale than recombination-generation events. Thus. This means that we assume that the thermal energy kB T is of the same order as the kinetic energy mn v¯2 /2. fj0 = fj (x. we make the following assumptions: (1) The effective masses of the electrons and holespare of the same order such that we can define the reference velocity v¯ = kB T /mn . p. Then the velocities are given by 1 ~k ∇k εn (k) = . This is our main assumption. we scale the Boltzmann equations (5.e. = τc Qn = Qp 1 Ins . respectively. (2) Collisions occur on a much shorter time scale than recombination-generation events.Here.

and µ ¶ |k|2 1 exp − . Mn (k) = Nn 2 j = n. fp ).9) we can rewrite (5. We want to study the scaled Boltzmann equations for “small” α. fp ). we obtain α2 ∂t fn + α(k · ∇x fn − E · ∇k fn ) = Qn (fn ) + α2 In (fn . With the scaling (5. First we analyze the collision operators Qn and Qp . k. we have ³m ´ n 2 k · ∇x fp − E · ∇k fp = Qp (fp ) + α2 Ip (fn . ~ E= kB T Es . k.7)-(5.1) (omitting the index s): 1 v¯ kB T 1 1 ∂t f n + k · ∇ x f n − E · ∇k fn = Qn (fn ) + In (fn . fp ). k 0 ) = Nj φn (x. φp and g are multiplied by (mn v¯/~)d . τR ι0 ι0 mn v¯ τc τR Multiplying this equation by τc = ιc /¯ v and using α = ιc /ι0 and kB T = mn v¯2 . and the reference field strength kB T /qι0 : t = τ R ts . (5. p. ι0 q (5.9) By assumption (2).6) but the exponential terms µ ¶ µ ¶ εn (k) εp (k) exp − and exp − kB T kB T are replaced by µ |k|2 εc − exp − kB T 2 ¶ µ mn |k|2 εv + exp − kB T mp 2 and ¶ and the rates φn . k.12) Rd where Φj (x. k= mn v¯ ks . the reference wave vector mn v¯/~.3)-(5. α ∂t f p + α mp (5. (5.11) The scaled collision and recombination-generation terms have the same form as (5. We rewrite them in the form Z £ ¤ Qj (fj ) = Φj (x. the parameter α2 := ιc /ιR = τc /τR satisfies α2 ¿ 1.(4) We use the reference time τR .10) In a similar way. k 0 ). p. µ ¶ mn |k|2 1 exp − Mp (k) = Np mp 2 64 . k 0 ) Mj (k)fj0 − Mj (k 0 )fj dk 0 . j = n.

k ∈ Rd . and the Banach spaces Xj = {f : Rd → R measurable: kf kXj < ∞}. k 0 )Mj (k 0 ) dk 0 . Yj = {f : Rd → R measurable: kf kYj < ∞} with associated norms kf kXj = kf kYj = µZ Rd µZ Rd 2 f (k) λj (k)Mj (k) 2 −1 f (k) (λj (k)Mj (k)) dk −1 ¶1/2 dk . j = n. let Φn . For the following analysis define the functions Z λj (k) = Φj (x. p.1 Let j = n or j = p. ¶1/2 . (2) The equation Qj (f ) = g with g ∈ Yj has a solution f ∈ Xj if and only if Z g(k) dk = 0. Rd In this situation. The constants Nn = (2π)d/2 . k 0 ) ∀x. where σ = σ(x) is a parameter.13) Rd holds. k. k. (3) The solution f ∈ Xj of Qj (fj ) = g is unique if the orthogonality relation Z f (k)λj (k)dk = 0 (5. any solution of Qj (f ) = g can be written as f + σMj .are the scaled Maxwellians. k. Then (1) The kernel N (Qj ) = {f ∈ X : Qj (f ) = 0} is given by N (Qj ) = {σM : σ = σ(x) ∈ R}. Rd for fixed x ∈ Rd . Np = (2πmp /mn )d/2 are chosen such that the integrals of the Maxwellians over k ∈ Rd are equal to one. Lemma 5. Ak 0 ) = Φ(x. Φp > 0 be symmetric in k and k 0 and assume that for all isometric matrices A it holds Φ(x. Ak. k 0 ∈ Rd . 65 .

In the statement of the lemma we have omitted some technical assumptions on Φn and Φp (regularity conditions) which are particularly needed in the proof of Lemma 5. . b ∈ Rd . k )f dk − λf = Z Rd 0 Rd Φ(x. Then µ Z ¶ −1/2 0 0 0 M Qs (fs ) = (λM ) Φ(x. (5. the operator Qs : L2 (Rd ) → L2 (Rd ) is self-adjoint. Prop. .14) Rd Z mn k ⊗ hp dk = −µp (x) Id. k. d. We only sketch the proof of part (3) since properties of so-called Hilbert-Schmidt operators are needed. where M 0 = M (k 0 ) and λ0 = λ(k 0 ).(4) The equations Qn (hni ) = ki Mn (k). (5. k) = (hpi (x. We proceed as in [37. (1) First we symmetrize the collision operator by setting fs = (λ/M )1/2 f and Qs (fs ) = (λM )−1/2 Q(f ). and refer to [37] for a complete proof. k. 1]. µp (x) ≥ 0 such that Z k ⊗ hn dk = −µn (x) Id. have solutions hn (x. k. Proof. Qp (hpi ) = mn ki Mp (k). Since Φ is symmetric in k and k 0 by assumption.15) Rd m p where Id is the unit matrix in Rd×d and a ⊗ b = a> b for a. k))di=1 with the property that there exist µn (x). . k ) µ MM0 λλ0 ¶1/2 fs0 dk 0 − fs . By definition of λ we have Z Φ(x. In the following we omit the index j.1(4). k) = (hni (x. Next we analyze the kernel of Qs . . k 0 )M (k 0 )/λ(k) dk 0 = 1 Rd 66 . k))di=1 and hp (x. mp i = 1.

since Qs is selfadjoint. Q∗s = Qs . Conversely. k. Q(f ) = 0 implies f = σM for all σ ∈ R.and therefore 0 ≤ = = = µ ¶2 Z Z 1 fs fs0 0 0 Φ(x. Qs (fs ) = gs has a solution if and only if Z √ gs λM dk = 0 Rd 67 . k )M M √ dk dk 0 −√ 0 0 2 Rd Rd λM λM ¶ Z µZ 0 M 1 Φ(x. − Rd Hence Qs (fs ) = 0 implies f f0 √ s −√ s =0 λM λ0 M 0 for k. k ) 0 dk (fs0 )2 dk 0 + 2 Rd λ Rd µ ¶1/2 Z Z MM0 0 Φ(x. Appendix. In original variables. k 0 ∈ Rd √ and fs / λM = σ = const. We obtain Qs (fs ) = gs has a solution ⇔ gs ∈ R(Qs ) ⇔ gs ∈ N (Q∗s )⊥ = N (Qs )⊥ 2 d ⇔ ∀h ∈ L (R ). From functional analysis follows that R(Qs ) = N (Q∗s )⊥ . The equivalence between the solvability of Qs (fs ) = g and g ∈ N (Q∗s )⊥ is also known as the √ Fredholm alternative [44. k. In fact. where σ = σ(x) is a parameter. where Q∗s is the adjoint of Qs and N (Q∗s ) is the kernel of Q∗s . k 0 ) dk 0 fs2 dk 2 Rd λ Rd ¶ Z Z µ 1 0 M Φ(x.12) of Q(f ) immediately yields Q(f ) = 0. k. continuous and has closed range R(Qs ) where R(Qs ) = {gs ∈ L2 (Rd ) : ∃fs ∈ L2 (Rd ) : Qs (fs ) = gs }. if f = σM for some σ ∈ R then the formulation (5. (39)]. As the kernel of Q s is spanned by λM . Qs (h) = 0 : Z Rd gs h dk = 0.. k. Thus N (Q) = {f ∈ X : Q(f ) = 0} = {σM : σ ∈ R}. k 0 ) fs0 fs dk 0 dk fs2 − 0 λλ Rd Rd Z Qs (fs )fs dk. k ) − fs0 fs dk dk 0 0 λλ Rd Rd ! µ ¶ Z Z Ã 0 1/2 MM Φ(x. (2) It is not difficult to see that the operator Qs : L2 (Rd ) → L2 (Rd ) is linear. k.

Clearly.17) since A is isometric. j = n. Then (Ak)1 = k1 for all k ∈ Rd and (Ak)1 M (Ak) = k1 N −1 exp(−|Ak|2 /2) = k1 N −1 exp(−|k|2 /2) = k1 M (k). . Rd We only show (5.16) Rd for all f ∈ X satisfying (5. k.13). d. Z (Q(h1 ◦ A))(k) = Φ(x. Ak. In order to show the coerciveness property prove that Id + Q is a Hilbert-Schmidt operator and use general properties of those operators (see [37]). We have for all k ∈ Rd . k 0 )[M (k)h1 (Ak 0 ) − M (k 0 )h1 (Ak)] dk 0 d R Z = Φ(x. . (3) We only give a sketch of the proof and refer to [37] for details. (4) The existence of solutions hi of (Q(hi ))(k) = ki M (k) follows from part (2) since Z ki Mj (k) dk = 0 for i = 1. using the assumption Φ(x. .15) is similar. Ak 0 )[M (Ak)h1 (Ak 0 ) − M (Ak 0 )h1 (Ak)] dk 0 d ZR = Φ(x.17). Ak. and the uniqueness is proved. k.13). (5. It is possible to show that the operator −Q is coercive in the following sense: Z (−Q(f ))(k)f (k)M (k)−1 dk ≥ ckf k2X (5. k 0 ) and (5. w)[M (Ak)h1 (w) − M (w)h1 (Ak)] dw = = = = Rd (Q(h1 ))(Ak) (Ak)1 M (Ak) k1 M (k) (Q(h1 ))(k) 68 . Let A be the matrix of a rotation with axis k1 .or. Ak 0 ) = Φ(x. p. . 0= Z √ Rd gs λM dk = Z Rd g dk. in the original variables.14) since the proof of (5. this implies that Q is one-to-one on the subset of functions satisfying (5. Ak.

|k|2 − kj2 )dk = 0. Therefore. Now let A be the isometric matrix of the mapping k 7→ (−k1 . |k|2 − ki2 ). by a similar argument as above. Ak. In fact all the functions Hi equal H since. ki hj (k)dk = Rd Rd 69 . In a similar way. a similar computation as above yields Q(h1 ◦ A) = −Q(h1 ) and Z (h1 ◦ A + h1 )λ(k) dk = 0. k2 . we obtain for all i 6= j Z Z ki H(kj . . This is the orthogonality condition (5. k 0 )h1 (Ak)M (k 0 ) dk 0 dk d d d R ZR ZR = Φ(x. v. . h1 is an odd function with respect to k1 . . We conclude that h1 remains invariant under a rotation with axis k1 . . for instance. . Ak 0 )h1 (Ak)M (Ak 0 ) dk 0 dk d d ZR ZR Φ(x. |k|2 − k12 ).13) which ensures the uniqueness of the solution of the equation Q(h1 ◦ A − h1 ) = 0. Since k 7→ k1 M (k) is an odd function. Another computation leads to Z Z Z h1 (Ak)λ(k) dk = Φ(x. . exchanging k1 and k2 in Q(H(k1 . w)h1 (v)M (w) dw dv = d d ZR R h1 (v)λ(v) dv = Rd or Z Rd (h1 ◦ A − h1 )(k)λ(k) dk = 0. k12 + k32 + · · · + kd2 )) = k2 M (k12 + · · · + kd2 ) = Q(H2 (k2 . and Hi are odd functions with respect to ki . k22 + · · · + kd2 )) = k1 M (k12 + · · · + kd2 ) (with slight abuse of notation) leads to Q(H(k2 . i = 2. H = H2 .and thus Q(h1 ◦ A − h1 ) = 0. h1 ◦ A − h1 = 0. d. . Since H is odd with respect to the first argument and |k|2 − kj2 does not depend on kj . Rd This implies as above that h1 ◦ A + h1 = 0 and thus. we can show that hi (k) = Hi (ki . |k|2 − k22 )) and hence. and we can write h1 as h1 (k) = H(k1 . k. . kd ).

Rd Rd we interpret n and p as the scaled number densities of electrons and holes. µ(x) = − Rd and this implies The theorem is proved. In order to obtain more informations from (5. Qp (fp ) = 0.11) gives Qn (fn ) = 0. |k|2 − ki2 )dk Rd kj H(kj .1(1) these equations possess the solutions fn0 = n(x. fp0 = p(x. Z (Q(h1 ))(k)h1 (k)M (k)−1 dk ≥ 0.11) we use the Hilbert expansion method. (5. and to derive equations for fnj and fpj . fn = fn0 + αfn1 + α2 fn2 + · · · . Moreover.Furthermore Z Rd ki hi (k)dk = = = Z Z Z Rd ki H(ki .18) respectively. the above integral is independent of i and we can set Z k1 h1 (k)dk. By Lemma 5. ¤ Setting α = 0 in the scaled Boltzmann equations (5. t)Mp .10)-(5.10)-(5. Z Rd k ⊗ h(k) dk = −µ(x) Id.16). µ := − Rd The constant µ depends on the parameter x since h1 depends on x through Q. t)Mn . t) and p(x. t).11) and equating coefficients of equal powers of α yields (notice that Qn and Qp are linear) 70 . Since Z Z fn0 dk = n(x. by (5.10)-(5. for all i and j. fp = fp0 + αfp1 + α2 fp2 + · · · . t) are some parameters. where n(x. Substituting this ansatz into (5. t). Thus. respectively. fp0 dk = p(x. The idea is to expand fn and fp in terms of powers of α. |k|2 − kj2 )dk Rd kj hj (k)dk.

j=1 µ Z −1 µn Jnj d X ∂ Jnj δij = − ∂x i i.22) (5. fp0 ) dk. ∂t fp0 + k · ∇x fp1 + E · ∇k fp1 = Qp (fp2 ) + Ip (fn0 .19). We will see below that Jn and Jp can be interpreted as scaled current densities. σp (x.1(2) shows that these equations have solutions and that any solution can be expressed as fn1 = (∇x n + nE) · hn + σn Mn .14) follows that Z Z k · ∇x fn1 dk = Rd Rd d X Rd k · ∇x (µ−1 n Jn · hn + σn Mn ) dk ∂ = ∂xi i. (5.20) (5. mp Lemma 5. The equation (5. if and only if Z 0 = (∂t fn0 + k · ∇x fn1 − div k (Efn1 ) − In (fn0 . t) = µn (∇x n + nE). fp0 )) dk Rd Z Z = ∂t n + k · ∇x fn1 dk − In (fn0 . mn Qp (fp1 ) = Mp k · (∇x p − nE). 71 Rd ¶ ki hnj dk + ∇x σn · Z Rd kMn (k) dk . By (5.18) and ∇k Mj (k) = −kMj (k) (j = n. fp0 ).23) We already solved (5. p) we can write (5. It is convenient to define Jn (x. Qp (fp0 ) = 0. by Lemma 5. k · ∇x fp0 + E · ∇k fp0 = Qn (fp1 ).j=1 = −div x Jn . t).21) as Qn (fn1 ) = Mn k · (∇x n + nE).19) • for the terms of order α: k · ∇x fn0 − E · ∇k fn0 = Qn (fn1 ).20)-(5.1(4). t) = −µp (∇x p − pE). Rd From (5.• for the terms of order 1: Qn (fn0 ) = 0. (5. (5. t). Jp (x.21) • and for the terms of order α2 : ∂t fn0 + k · ∇x fn1 − E · ∇k fn1 = Qn (fn2 ) + In (fn0 . fp0 ).24) where µn µp are introduced in Lemma 5.22) is solvable. (5. fp1 = (∇x p − pE) · hp + σp Mp for some unspecified parameters σn (x.1(2).

ns = fn0 dks = fn0 dk = mn v¯ (kB T mn )d/2 Rd Rd Z ~d p .Furthermore Z In (fn0 .23) are solvable if and only if ∂t n − div x Jn = −R. where UT = kB T /q. k ) exp = − 1 dk 0 dk kB T Nn Np Rd Rd 2 = A(x)(np − ni ).25) Here we can see that the quantities Jn and Jp can be indeed interpreted as current densities. ∂t p + div x Jp = −R.24)-(5. ~d As = A and (kB T mn )d/2 72 (kB T mn )d/2 2 nis = n2i .22) and (by a similar computation) (5. Thus. In order to scale back to the physical variables we notice that the scaled number densities. ~d . We conclude that (5. τR Es = ι0 E. UT xs = x . ι0 µns = mn µn . using ts = t . k ) exp = + exp kB T 2 mp 2 Rd Rd i × npMn (k)Mp (k 0 ) − 1 dk 0 dk · µ ¶ ¸ Z Z εc − ε v np 0 g(x. ps = fp0 dks = (kB T mn )d/2 Rd where n and p are now the unscaled variables. now called ns and ps . k. (5. are obtained from ¶d Z µ Z ~ ~d n . τc q we get from (5. where 1 A(x) = 2 ni and ni = p Z Rd Z g(x. fp0 ) R := − Rd µ ¶ µ 2 ¶ Z Z h εc − ε v |k| mn |k 0 |2 0 g(x. k 0 ) dk dk 0 Rd Nn Np exp µ εv − ε c 2kB T ¶ is the scaled intrinsic density. k. k.25) after some computations: ∂t n − div x (µn UT ∇x n + µn nE) = −A(np − n2i ).

• The electrostatic potential is of the order of UT = 0. Jn = qµn (UT ∇x n + nE). (5. 73 . ιR ∼ 10−4 m). However. and the equations Dp Dn = = UT µn µp are called Einstein relations. (5.26)-(5. ιc ∼ 10−7 m.20)) ¶ µ ¶ µ √ 2πkB T mn mp d εv − ε c ni = . It gives reasonable results as long as the characteristic length is not much smaller than 1 µm.27) have to be supplemented by the Poisson equation −div (εs E) = q(n − p − C). the drift-diffusion model is appropriate for semiconductor devices with characteristic lengths not smaller than 1 . For a selfconsistent treatment of the electric field. q Similarly. the drift-diffusion equations are considered in a bounded domain such that appropriate boundary conditions have to be prescribed.In particular. Thus. Jp = −qµp (UT ∇x p − pE). exp ~2 2kB T The unscaled current density and the evolution equation for n are given by 1 (5. (5. in application this model is used also for higher applied voltages. √ • The device diameter is of the order of ι0 = ιR ιc (typically. (2.26)-(5. The derivation of the drift-diffusion model is mainly based on the following hypotheses: • The free mean path ιc between two consecutive scattering events is much smaller than the free mean path ιR between two recombination-generation events (typically. Usually. 1 ∂t p + div x Jp = −R. ι0 ∼ 10−5 m). 10 µm and applied voltages much smaller than 1 V.26)-(5.26) ∂t n − div x Jn = −R. We refer to Chapter 6 for the choice of the boundary and initial conditions which complete (5. Dp := µp UT and mobilities µn .27). . µp . . we can compute.27) q The equations (5.27) are parabolic convection-diffusion equations with diffusion coefficients Dn := µn UT .26)(5. The quotient of diffusivity and mobility is constant. where εs is the semiconductor permittivity and C the doping concentration. the unscaled intrinsic density reads (cf. Mathematically.026 V (at T = 300 K).27) are referred to as the drift-diffusion equations for given electric field.

29) can be written as (Q(f ))(x.1.5.2 The drift-diffusion equations: second derivation Using a relaxation approximation of the collision operator in the Boltzmann equationm we can give a much shorter derivation of the drift-diffusion model than presented in Section 5. t) = f (x. v ∈ Rd . We introduce the average of f in the velocity space by Z [f ](x.35)). t) − M (v 0 )f (x. we start with the unipolar classical Boltzmann equation in the diffusion scale (5.28) and identify terms of the same order of α: • terms of order α0 : • terms of order α1 : v · ∇ x f0 − M (v)[f0 ] − f0 = 0.32) 74 . (5.10) neglecting recombination-generation effects: ´ ³ q 2 (5.30) where τ (x) := 1/φ(x) is called relaxation time. t) is the electric field and α > 0 is a parameter which is small compared to one. We use the Hilbert expansion f = f0 + αf1 + α2 f2 + · · · in the Boltzmann equation (5. For simplicity. = τ (x) (5. t) = φ(x) [M (v)f (x. t) = φ(x)(M (v)[f ] − f (v)) M (v)[f ] − f (v) .30) is termed relaxation-time operator (also see (3. m τ (x) (5. v. The derivation combines the Hilbert expansion method and the moment method.31) q M (v)[f1 ] − f1 E · ∇ v f0 = . v 0 . We assume a low-density collision operator Q(f ) with a scattering rate independent of v and v 0 (see (5. (5. t) dv. x. t)] dv 0 .12)): Z (Q(f ))(x.29) Rd where M (v) = µ m 2πkB T ¶d/2 µ ¶ m|v|2 exp − 2kB T is the Maxwellian. v. v. v.28) α ∂t f + α v · ∇x f − E · ∇v f = Q(f ). Rd Then the collision operator (5. and the operator (5. m where E = E(x. t > 0.

by the divergence theorem. t) = M (v)[f0 ](x.33) Equation (5. where µn = qτ /m is the electron mobility and UT = kB T /q the thermal voltage. The integral of the right-hand side also vanishes. the second term on the lefthand side equals −(1/q)div J. v ⊗ ∇v M (v) dv = − k B T Rd Rd we have Rd vi vj M (v) dv = 0 Z q 2 τ (x) J= m µ kB T ∇x n + nE q ¶ = qµn (UT ∇x n + nE). m τ (x) Rd Rd Rd The third term of the left-hand side vanishes. Z kB T kB T 2 2 −z 2 /2 vi M (v) dv = z e dz = . (2π)1/2 m R m Rd Z Z m v ⊗ vM (v) dv = −Id. t) can be interpreted as the electron current density. Multiplying (5.32) by −qv and integrating over v ∈ Rd implies Z J := −q vf1 dv RdZ Z ´ ³ q = qτ (x) M (v)v dv v · ∇x f0 − E · ∇v f0 v dv + q[f1 ] m Rd Rd µZ ¶ Z q = qτ (x) v ⊗ ∇v M (v) dv · En .• terms of order α2 : ∂t f 0 + v · ∇ x f 1 − M (v)[f2 ] − f2 q E · ∇ v f1 = . v ⊗ vM (v) dv · ∇x n − m Rd Rd Since Z for i 6= j. t). This shows that J(x.31) implies f0 (x. m τ (x) (5. where n := [f0 ] is the particle density. Finally.33) over v ∈ Rd : Z Z Z q 1 ∂t n + v · ∇x f1 dv − E · ∇v f1 dv = (M (v)[f2 ] − f2 ) dv. Finally. 75 . t) = M (v)n(x. we integrate (5. Thus we have derived the drift-diffusion equations 1 ∂t n − div J = 0 q J = qµn (UT ∇x n + nE). v.

5.3

The hydrodynamic equations

We derive the hydrodynamic model from the Boltzmann equation by employing the so-called moment method. The idea of this method is to multiply the
Boltzmann equation by powers of the velocity components, to integrate over the
velocity space and to derive evolution equations for the integrals. We consider
the classical Boltzmann equation for one type of charge carriers (say, electrons):
∂t f + v · ∇ x f −

q
E · ∇v f = Q(f )
mn

(5.34)

with the low-density collision operator
Z
Q(f ) =
φ(x, v, v 0 )(M f 0 − M 0 f ) dv 0 ,
Rd

where the Maxwellian is given by
M (v) =

µ

mn
2πkB T0

¶d/2

µ

mn |v|2
exp −
2kB T0

(5.35)

and f 0 and M 0 means evaluation at v 0 . We assume that the scattering rate φ
is symmetric in v and v 0 . The first moments of the distribution function f are
defined by
Z
f (x, v, t) dv,
h1i(x, t) =
Rd
Z
hvj i(x, t) =
vj f (x, v, t) dv,
d
ZR
hvi vj i(x, t) =
vi vj f (x, v, t) dv, i, j = 1, . . . , d,
Rd

and so on. We write
hvi = (hvj i)j ,

hv 2 i = hv ⊗ vi = (hvi vj i)ij ,

hv 3 i = (hvi vj vk i)ijk .

Multiply (5.34) by powers of vj and integrate over v ∈ Rd . This leads to the
moment equations
Z
Q(f ) dv,
∂t h1i + div x hvi =
Rd
Z
q
2
∂t hvi + div x hv i +
v Q(f ) dv,
h1iE =
mn
Rd
Z
2q
2
3
∂t hv i + div x hv i +
v ⊗ v Q(f ) dv,
hvi ⊗ E =
mn
Rd
76

and so on. The symmetry of φ implies

Z
Z µZ
0
Q(f ) dv =
φ(x, v, v )M (v) dv f 0 dv 0
d
d
d
R
R

Z µRZ
0
0
0
φ(x, v, v )M (v ) dv f dv

= 0.

Rd

Rd

The moments are related to physical quantities. In fact, we define the number
density n, the current density J, the energy tensor E, and the energy e by
n = h1i,
E=

mn 1
hv ⊗ vi,
2 n

J = −qhvi,
d
mn 1 X
mn 1
e=
h|v|2 i.
hvj vj i =
2 n j=1
2 n

With these definitions we obtain the conservation laws of mass, momentum and
energy:
1
∂t n − div x J = 0,
q
Z
2q
q2
∂t J −
div x (nE) −
nE = −q
v Q(f ) dv,
mn
mn
Rd
Z
mn
mn
div x hv|v|2 i − J · E =
|v|2 Q(f ) dv.
∂t (ne) +
2
2 Rd

(5.36)
(5.37)
(5.38)

The moment method has two difficulties. First, a truncation of the hierarchy
of moment equations does not give a closed system, i.e., the equation for the j-th
moment contains always a moment of order j + 1. Second, the terms originating
from the collision operator generally do not depend on the moments in a simple
way. The first difficulty can be overcome by making an ansatz for the distribution
function. In order to deal with the integrals involving the collision operator, we
choose a particular scattering rate φ.
Lemma 5.1 shows that the Maxwellian (5.35) lies in the kernel of Q(f ): The
ansatz f = nM would yield J = −qhvi = 0. More interesting equations can be
obtained from the so-called shifted Maxwellian
fe (x, v, t) = n

µ

mn
2πkB T

¶d/2

µ

mn |v − v¯|2
exp −
2kB T

,

where n = n(x, t), T = T (x, t) and v¯ = v¯(x, t) are interpreted as the electron
number density, electron temperature and mean velocity, respectively. Substitut-

77

ing z =

p
mn /kB T (v − v¯) and using the identities
Z

2
e−x /2 dx = 2π,
ZR
2
xe−x /2 dx = 0,
ZR
Z

2
2 −x2 /2
xe
dx =
1 · e−x /2 dx = 2π,
R
ZR
Z
2
2
3 −x /2
xe
dx = 2 xe−x /2 dx = 0,
R

R

the moments corresponding to the above ansatz are
Z
fe dv = n,
h1i =
Rd
!
r
Z
Z Ã
kB T
n
2
hvi =
v fe dv =
v¯ +
z
e−|z| /2 dz = n¯
v,
d/2
mn
(2π)
Rd
Rd

hv ⊗ vi =

Z

Rd

Ã

v¯ +

r

kB T
z
mn

!

Ã

v¯ +

r

kB T
z
mn

!

n
2
e−|z| /2 dz
d/2
(2π)

Z
kB T
n
2
= (¯
v ⊗ v¯)n +
z ⊗ z e−|z| /2 dz
d/2
mn (2π)
Rd
kB T
= (¯
v ⊗ v¯)n +
nId,
Id = identity matrix in Rd×d ,
mn

hvj |v|2 i =

d Z
X
i=1

Rd

Ã

v¯j +

r

kB T
zj
mn

v¯i +

r

kB T
zi
mn

!2

n
2
e−|z| /2 dz
d/2
(2π)

Z
d
kB T
n X
2
v¯j
|zi |2 e−|z| /2 dz
= v¯j |¯
v| n +
d/2
mn (2π)
Rd
i=1
Z
d
kB T
n X
2
+2
v¯i
zi zj e−|z| /2 dz
d/2
mn (2π)
Rd
i=1
µ
¶3/2
Z
kB T
n
2
+
zj |z|2 e−|z| /2 dz
d/2
mn
(2π)
Rd
d
kB T X

vj + 2¯
vi δij )
= v¯j |¯
v |2 n +
n
mn i=1
µ

2
mn 2 d + 2
=
v¯j n

v| +
kB T .
mn
2
2
2

78

41) of parabolic type.39) (5. v. q τ 2 (5. This term whose presence is purely heuristic is a diffusion term and makes the equation (5. T = T0 . 2 mn 79 .36)-(5. T ) is usually modeled (in R3 ) by [10] κ(n. the energy is the sum of kinetic and thermal energy: e= mn 2 d mn |J|2 d |¯ v | + kB T = 2 2 + kB T.38) can be written as 1 ∂t n − div x J = 0. The heat conductivity κ(n. i.Thus. φ(x.41) For vanishing right-hand sides. q n mn mn τ ¶ µ n 1 d ∂t (ne) − div x [J(e + kB T )] − J · E = − e − k B T0 . Sometimes an additional term −div (κ(n. We conclude that the moment equations (5. t)∇T ) is added to the left-hand side of (5. we assume that the scattering rate is independent of v and v 0 . |v| Q(fe ) dv = − τ 2 Rd τ 2 Rd Notice that these terms vanish in the thermal equilibrium state J = 0. = φ0 n d mn mn We introduce the relaxation time by τ = 1/φ0 . q µ ¶ 1 J ⊗J qkB q2 J ∂t J − div x + ∇(T n) − nE = − . v 0 ) = φ0 (x). q Z Z Z 2 2 |v| Q(fe ) dv = φ0 M |v| dv · n − φ0 M 0 dv 0 · h|v|2 i d d d R R R ¶ µ 2 k B T0 − e . these equations are the Euler equations of gas dynamics for a gas of charged particles in an electric field. v Q(fe ) dv = − .e. 2 2 2q n 2 and the third-order term can be written as 2 v¯n(e + kB T ). Then ¶ µ Z Z mn d J n 2 −q e − k B T0 . Then Z Z Z Z Z 0 0 0 0 fe v dv fe dv − φ0 M dv v Q(fe ) dv = φ0 M v dv Rd Rd Rd Rd Rd = −φ0 hvi φ0 = J.41). This is desirable since we expect the temperature to satisfy an equation related to the parabolic heat equation. hv|v|2 i = mn In order to compute the terms coming from the collision operator. T ) = 2 3 kB τ nT.40) (5.

2)).3) q 1 ∂t f + ∇k ε · ∇x f + ∇x V · ∇k f = Q(f ). The equations (5. The corresponding equations for the electrons and holes are referred to as the bipolar hydrodynamic model. we can write the elastic collision operator as Z (Qel (f ))(x.3. where U is the voltage bias between the contacts. t) (see Section 3. with or without the additional heat flux term. acoustic and optical phonons) and electron-electron collision terms.39)-(5.40) are called the isothermal hydrodynamic equations. 5. In a similar way. (5. is much larger than the energy ~ω of the phonons: α2 = ~ω ¿ 1.42) In the following we only consider the evolution of the electrons in a single conduction band ε(k). k. ~ ~ x ∈ Rd . where φ(x.43) B for functions f : Rd × B → R.41) including the aboce heat flow (but with different relaxation times in the momentum and energy equations) has been first derived by Bløtekjær [13] and Baccarani and Wordeman [10]. k ∈ B.4 The Spherical Harmonic Expansion (SHE) model We start with the semi-classical Boltzmann equation for the distribution function f (x.39)-(5. k.41). For constant temperature T = T0 . t > 0. k. k 0 ) + (2Nop + 1)σop (x. (5. k. We have assumed that the electric field is so large that the typical energy qU of the electrons. qU and we have expanded the collision operator in terms of α2 . By Section 3. The collision operator is assumed to be the sum of lattice-defect collision terms (due to ionized impurities. The equations are as above with −q replaced by q. The system of equations (5. k.40) are of hyperbolic type. We proceed similarly as in [11. These terms are separated in an elastic collision part and an inelastic collision part: Q(f ) = Qel (f ) + α2 Qinel (f ). k 0 ). k. 80 .39) and (5. k 0 ) = σimp (x. are referred to as the hydrodynamic equations. 18].The equations (5. the hole current density and the hole energy density can be derived from the corresponding Boltzmann equation for holes (see (5. k) = φ(x.39)-(5. k 0 ) + (2Nac + 1)σac (x. k 0 )δ(ε(k 0 ) − ε(k))(f (k 0 ) − f (k)) dk 0 (5. equations for the hole density.

is the scattering rate. respectively. the integral (5. In these variables. k.43) has to be understood symbolically. k 0 .48) .42) reads µ ¶ 1 q 2 α ∂t f + α ∇k ε · ∇x f + ∇x V · ∇k f = Qel (f ) + α2 Qinel (f ).45) ~ ~ where we have written again (x. (5. Notice that this is exactly the same scaling used in the derivation of the drift-diffusion equations (see Section 5. xs = αx.45). the Boltzmann equation (5. by introducing the space and time scale ts = α2 t.44) The Spherical Harmonic Expansion (SHE) model is derived in the so-called diffusion scaling. (5. We use now the Hilbert expansion method to ”solve” (5. k.1). k) ∀x. k.45). Inserting the expansion f = f0 + αf1 + α2 f2 + · · · into (5.46) • terms of order α1 : Qel (f1 ) = q 1 ∇k ε · ∇ x f 0 + ∇x V · ∇ k f 0 . we find: • terms of order α0 : Qel (f0 ) = 0. Clearly. (5. φ(x. • The scattering rate φ is positive and symmetric in k. k 0 ) > 0. ts ) are called macroscopic variables. i. Then (xs . t) instead of (xs . We also impose the following assumptions: • The inelastic collision operator Qinel is linear.47) • terms of order α2 : 1 q Qel (f2 ) = ∂t f0 + ∇k ε · ∇x f1 + ∇V · ∇k f1 − Qinel (f0 ). Nac are the occupation numbers of optical or acoustic phonons.e. Nop . ~ ~ 81 (5. The operator Qinel (f ) contains the inelastic correction to phonon and electron-electron collisions. ~ ~ (5. k 0 ) = φ(x. k 0 . ts ). using the linearity of the operators Qel and Qinel and identifying terms of the same order in α. and δ is the delta distribution. k 0 : φ(x.

B The range R(ε) of ε is defined by R(ε) = {ε ∈ R : ∃k ∈ B : ε(k) = e}. k 0 ) dk 0 B B for any function ψ and the symmetry of φ.2 Assume that (5. F i = f (k) F (k) dk = 0 ∀F ∈ N (Qel ).46). Z n o ⊥ 2 N (Qel ) = f ∈ L (B) : ∀e ∈ R(ε) : f (k)δ(e − ε(k)) dk = 0 . using the property Z Z 0 0 0 δ(ε − ε)ψ(k. Then (1) −Qel is a self-adjoint and non-negative operator on L2 (B). Then. For this. B Lemma 5. we obtain Z Z Z 1 Qel (f )g dk = φ(x. (2) The kernel of Qel and its orthogonal complement are given by N (Qel ) = {f ∈ L2 (B) : ∃g : R → R : ∀k ∈ B : f (k) = g(ε(k))}. k ) dk = δ(ε − ε0 )ψ(k. k 0 . k 0 )δ(ε0 − ε)(f 0 − f )g dk 0 dk 2 B B B Z Z 1 + φ(x.44) hold. k. we need to prove some properties of the operator Qel defined on the space Z n o 2 L (B) = f : B → B measurable: |f (k)|2 dk < ∞ . The orthogonal complement N (Qel )⊥ is the set of all functions f ∈ L2 (B) such that Z hf. g = g(k).2. f 0 = f (k 0 ). f. The operator −Qel is called non-negative if Z − Qel (f )f dk ≥ 0 ∀f ∈ L2 (B). B 82 . In the statement of the lemma we have omitted some technical assumptions on the regularity of φ and g(ε(k)).First we wish to solve (5. g 0 = g(k 0 ). g ∈ L2 (B) and set f = f (k). k. k 0 )δ(ε0 − ε)(f 0 − f )(g 0 − g) dk 0 dk = − 2 B B Z = Qel (g)f dk. ε = ε(k) and ε0 = ε(k 0 ). (1) Let x ∈ Rd . k)δ(ε − ε0 )(f − f 0 )g 0 dk dk 0 2 B B Z Z 1 φ(x. B (3) For all functions g = g(ε(k)) and f ∈ L2 (B) it holds Qel (gf ) = g Qel (f ). B Proof of Lemma 5.

49). Let f ∈ N (Qel )⊥ and F ∈ N (Qel ). −Qel is non-negative. (We treat the delta distribution as a function. k 0 )δ(ε(k 0 ) − ε(k))f (k 0 )g(ε(k 0 )) dk 0 (Qel (gf ))(k) = B Z φ(x. k. this implies δ(ε0 − ε)(f 0 − f )2 = 0 for almost all k.51) Equation (5. (3) The first integral in Z φ(x. Qel (f ) = 0.This shows that Qel is symmetric and hence self-adjoint. k 0 ∈ B. (2) Let f ∈ N (Qel ). R (5. The delta distribution has the ”property” δ(z) = 0 for all z 6= 0. We infer Z f (k)δ(ε(k) − e) dk = 0 for almost all e ∈ R(ε). Taking f = g gives Z Z Z 1 Qel (f )f dk = − φ(x. Then F (k) = g(ε(k)) for some function g and Z 0 = f (k)F (k) dk B Z = f (k)g(ε(k)) dk B µZ ¶ Z = f (k) g(e)δ(ε(k) − e) de dk B R ¶ Z µZ = f (k)δ(ε(k) − e) dk g(e) de. k 0 ∈ B. This implies that f is a function of ε(k) and proves the first assertion. k. k 0 )δ(ε(k 0 ) − ε(k))f (k)g(ε(k)) dk 0 − B 83 .) Therefore ε(k 0 ) = ε(k) and f (k 0 ) = f (k) for almost all k. Hence f must be constant on each energy surface {k : ε(k) = e}. By (5.e.49) 2 B B B and thus. this is mathematically not correct but avoids technical calculations. k.50) R B Here we have used the definition of the delta distribution Z δ(z − e)ψ(e) de = ψ(z) for any (regular) function ψ. k 0 )δ(ε0 − ε)(f 0 − f )2 dk 0 dk ≤ 0 (5. B This proves (2). i. (5.50) holds for all F ∈ N (Qel ) and thus for any function g.

t) ∂ε 84 . k. This proves (3). k 0 )δ(ε(k 0 ) − ε(k))f (k 0 ) dk 0 . B Notice that the use of the transformation formula is rather formal since ε may not satisfy the required technical assumptions. k. However. k. t). by Lemma 5. ¯ ¯−1 Z ¯ ¯ dε 0 0 0 φ(x. t) = F (x. the above computation can be made mathematically rigorous by employing the coarea formula (see [11. k) · ∇x F + q∇x V + F1 (x.46)-(5. k. k.48).2(3). k 0 )δ(ε(k 0 ) − ε(k))f (k) dk 0 B = g(ε(k))(Qel (f ))(k).equals. ~ ∂ε As ∇x F + q∇x V (∂F/∂ε) only depends on ε(k) (and on the parameters x. any solution of this equation can be written.46) can be written as f0 (x. By Lemma 5. k 0 )δ(ε(k 0 ) − ε(k))f (k 0 ) dk 0 B Z −g(ε(k)) φ(x. 18] for details). k )δ(e − ε(k))f (k )g(e) ¯¯det (k )¯¯ de dk R(ε) ¯ ¯−1 ¯¯ ¯ ¯ ¯ dε = φ(x. any solution of (5. k )δ(ε(k ) − ε(k))g(ε(k )) dk = g(ε(k)) ψ(k.2(3) we conclude the following general result: For all ψ(k. k 0 )δ(ε(k 0 ) − ε(k)) dk 0 . as µ ¶ ∂F f1 (x.51). k )δ(e − ε(k))f (k ) ¯det (k )¯ de dk R(ε) Z = g(ε(k)) φ(x. k. k.2(2).47) as ¶ µ 1 ∂F Qel (f1 ) = ∇k ε · ∇x F + q∇x V . k. ε(k). ε(k). Thus we can reformulate (5. after the change of unknown e = ε(k 0 ) and the definition (5. k 0 )f (k 0 )g(ε(k)) ¯¯det (k 0 )¯¯ ¯ ¯ dk e=e(k)=ε(k 0 ) ¯ ¯−1 Z ¯ dε 0 ¯¯ 0 0 ¯ = g(ε(k)) φ(x. t) = −λ(x. k 0 ) and g(ε(k)) it holds Z Z 0 0 0 0 ψ(k.3 From the proof of Lemma 5. ¤ Remark 5.52) We can now solve the equations (5. We infer Z (Qel (gf ))(k) = g(ε(k)) φ(x. B B (5. t) for some function F.

3). ¶ Z µ 1 q ∂t f0 + ∇k ε · ∇x f1 + ∇x V · ∇k f1 − Qel (f0 ) δ(e − ε(k)) dk = 0 (5. f1 (x. k) · ∇x F + q∇x V ∂ε It remains to solve (5. Notice that λ depends on the parameter x since φ depends on x.53) is solvable. equivalently. . e. (5. Thus (5. t) δ(e − ε(k)) dk B = N (e)∂t F (x. d. Thus. By Lemma 5. t). this equation has to be considered componentwise.where F1 ∈ N (Qel ) and λ(x. by (5.56) . k. i. ∂ki i = 1. We choose the particular solution of (5. ε(k). (5. e. . We define the density of states of energy e by Z N (e) = δ(e − ε(k)) dk B (compare with (2. t) = −λ(x.48).54) B since ε is periodic on B. From functional analysis (and the selfadjointness of Qel ) follows that R(Qel ) = N (Qel )⊥ .48) is solvable if and only if the right-hand side of (5. .e.53) More precisely. dz where H is the Heaviside function.48) is an element of N (Qel )⊥ or. 85 (5.47) as ¶ µ ∂F .13) in Section 2.53) is solvable if and only if ∇k ε ∈ N (Qel )⊥ . B Now.52). we have Z Z ∇k ε(k)δ(e − ε(k)) dk = − ∇k H(e − ε(k)) dk = 0. ~ (5. B (5. t)δ(e − ε(k)) dk B B Z = ∂t F (x.2(2) this is equivalent to Z ∇k ε(k)δ(e − ε(k)) dk = 0 ∀e ∈ R(ε). k) is a solution of 1 Qel (λ) = − ∇k ε. Z Z ∂t f0 δ(e − ε(k)) dk = ∂t F (x. Again. . The above equation is solvable if and only if ∇k ε ∈ R(Qel ) (the range of Qel ). using the relation dH (z) = δ(z). Then. It is not difficult to see that R(Qel ) is closed.55) ~ ~ B for all e ∈ R(ε). Qel (λi ) = −~−1 ∂ε .

t). t). t) de. ε(k). t) (ε(k))∇k ε(k) dk dε Z ZB dψ (e) = − ∇k ε(k)f1 (x. e. e. For any (smooth) function ψ we obtain.57) ~ B is called diffusion matrix. e. we have ¶ µ Z 1 ∂F J(x. averaged over the energy surface e = ε(k): Z (S(F ))(x. e) ∇x F + q∇x V ∂ε where Z q D(x. e.55) as Z 1 1 ∇k ε · ∇x f1 δ(e − ε(k)) dk = − div x J(x. q R(ε) ∂ε Since ψ is arbitrary. it follows Z ~ ∂J ∇k f1 (x. t)δ(e − ε(k)) dk de R(ε) B Z = ψ(ε(k))∇k f1 (x. t)δ(e − ε(k)) dk = − (x. (5. k. we introduce the electron current density by Z 1 J(x. k.55) is a collision term. e. The last term in (5.Furhermore. t) dk B Z dψ = − f1 (x.52). e. t)δ(e − ε(k)) dk. k. t) ∇k ε(k)λ(x. t) = B (Qinel (F ))(x. t) q ∂ε B 86 . k. k. e. k. k) · ∇x F + q∇x V ∂ε B ~ × δ(e − ε(k)) dk ¶ µ ∂F (x. e. t)δ(e − ε(k)) dk de R(ε) dε B Z ~ dψ = (e)J(x. using the definition of δ and integrating by parts. k. t)δ(e − ε(k)) dk. e) = ∇k ε(k) ⊗ λ(x.55). q B ~ Using the expression for f1 and the property (5. B ~ Then we can write the second term in (5. t) = −q ∇k ε(k)f1 (x. k)δ(e − ε(k)) dk ∈ Rd×d (5. = D(x. t) = q (x. Z Z ψ(e) ∇k f1 (x. t) de q R(ε) dε Z ~ ∂J = − ψ(e) (x.58) It remains to compute the third term in (5.

(5. t). N (ε) = n(x. ε(k).48) is solvable if and only if f0 (x. together with the following proposition. we obtain ∇x F = ∇x f − q∇x V ∂f . u. t > 0. 87 . ε.57). k. that the SHE model is of parabolic type.2(1)). ε − qV (x. t)). ε) ∇x F + q∇x V ∂ε where D(x. ∂u This shows. It has been first derived in the physical literature for spherically symmetric band diagrams and rotationally invariant collision operators from the Boltzmann equation [26. u. t).4 The diffusion matrix D is a symmetric non-negative d × d matrix. N (ε) B The fact that the matrix D(x. e)z ≥ |∇k ε(k) · z|2 δ(e − ε(k)) dk. 27]. u. t) = F (x. ε) is given by (5. t). t)∇x f ) = S(f ) + n(x. ε) is non-negative is a direct consequence of the non-negativity of the operator −Qel (see Lemma 5. ε. u. e. In fact. t) = f (x. u. ε ∈ R(ε).59) q ∂ε ¶ µ ∂F . ε) = d(x. t). The equations (5. ∂ε We have shown that the Hilbert expansion (5. t) = f (x. Moreover. t). D(x.60) J(x. Introducing the change of unknowns F (x. the above derivation of the SHE model does not require any assumption of spherical symmetry. t) = D(x. t). t). The equations can be written more clearly in terms of the total energy u = ε − qV (x.59)-(5.and q ~ Z B ∇x V · ∇k f1 δ(e − ε(k)) dk = −∇x V · ∂J (x. t) = N (u + qV (x. t)q∂t V ∂f . x ∈ Rd . e) is related to the so-called Onsager reciprocity relation of non-equilibrium thermodynamics [22]. t)∂t f − div x (d(x.60) are referred to as Spherically Harmonic Expansion (SHE) model. ∂u ∂t F = ∂t f − q∂t V ∂f ∂u and therefore n(x. there exists a constant K > 0 such that for all z ∈ Rd and all x ∈ Rd and e ∈ R(ε). (5. ε − qV (x. u. Z K > z D(x. where F is a solution of 1 ∂J N (ε)∂t F − div x J − ∇x V · = S(F ).46)-(5. Proposition 5. t) = d(x. The symmetry of D(x.

i. From the first assumption and the definition (5. ε) = (Dij )ij is symmetric.Proof. Dij (x. Notice that the first assumption makes sense since due to the term δ(ε(k 0 ) − ε(k)) in the definition of Qel .e. t). III. = τ (x. Z (Qel (f ))(x.2(1)) Z = −q λi Qel (λj )ψ(ε) dk B (by Lemma 5. We compute. ε0 = ε(k 0 ). t) = φ(x. the scattering rate only needs to be defined on the energy surface {k 0 : ε(k 0 ) = ε(k)} of energy ε(k). Z Z Z ∂ε q λj δ(e − ε(k)) dk ψ(e) de Dij ψ(e) de = − ~ R B ∂ki R Z = −q Qel (λi )λj ψ(ε(k)) dk B (using the definition of δ) Z λi Qel (λj ψ(ε)) dk = −q B (since Qel is self-adjoint by Lemma 5. i. with ε = ε(k).2(3)) Z Z q ∂ε = λi δ(e − ε(k)) dk ψ(e) de ~ R B ∂kj Z = Dji ψ(e) de. and that d = 3. e) = Dji (x. ε) 88 (5. k 0 with ε(k 0 ) = ε(k).e.56) of the density of states N (e) follows. e ∈ R(ε).61) . R Since ψ is arbitrary. Example 5. The second assumption implies that ε(|k|) is invertible. The proof of the second assertion is more technical and can be found in [11. B = Rd ) and strictly monotone in |k|. ¤ For more explicit expressions for N (e) and D(x. k 0 ) = φ(x. ε = ε(|k|). Sec. that the energy band is spherically symmetric (thus. φ(x. e) we consider the following example. k. for (smooth) functions ψ. k. ε)N (ε)f (k) Rd 1 ([f ] − f ) (x.5 (Spherically symmetric energy bands) Assume that the scattering rate only depends on ε(k). k.4]. ε(k)) for all k. ε) δ(ε0 − ε)f (k 0 ) dk 0 − φ(x. e) for x ∈ Rd . We only prove that D(x.

it is convenient to introduce spherical coordinates k = ρω. we obtain Qel (λ) = λ 1 1 ([λ] − λ) = − = − ∇k ε. since. ε(k))~−1 ∇k ε(k). It follows that a solution λ(x. ε)~ δ(ε0 − ε)∇k ε(k 0 ) dk 0 = N (ε) Rd = 0.52). Then ∇k ε(|k|) = ε0 (|k|) k = ε0 (ρ)ω |k| and the volume element dk transforms symbolically to ρd−1 F (ω) dρ dω.where τ (x. ∞) is the modulus of k and ω ∈ S d−1 are the angle variables on the unit sphere S d−1 ⊂ Rd . ε)N (ε) is called relaxation time and 1 [f ](k) = N (ε) Z Rd δ(ε0 − ε)f (k 0 ) dk 0 is the average of f on the energy surface {k 0 ∈ B : ε(k 0 ) = ε(k)}.53)) is given by λ(x. ε) ~ Thus. As ε only depends on |k|. the diffusion matrix becomes Z −2 ∇k ε(k) ⊗ ∇k ε(k)τ (x. where ρ = |k| ∈ [0. e) Rd This expression can be further simplified under the second assumption. again using (5. ε) = 1 φ(x.61) is called relaxation-time operator. k) of Qel (λ) = −~−1 ∇k ε (see (5.52) and (5. ε)δ(e − ε) dk D(x. 89 . τ (x. ε) τ (x. The expression (5. ε0 )~−1 ∇k ε(k 0 ) dk 0 N (ε) Rd Z 1 −1 τ (x. Z 1 [λ] = δ(ε0 − ε)τ (x. e) = q~ Rd Z −2 ∇k ε(k) ⊗ ∇k ε(k)δ(e − ε(k)) dk. Indeed.54). = q~ τ (x. where F (ω) is the modulus of the determinant of the Jacobian of the angle transform. k) = τ (x. by (5.

i=j=3: 2π · cos2 θ sin θ dθ = 2π · = 3 3 0 and (5. from   sin θ cos φ ω =  sin θ sin φ  . e) = 4πq τ (x. e)~ ε (ρ)ρ ¯ · ω ⊗ ωF (ω) dω. e)~ ε (ρ) δ(e − ε(ρ))ρ dρ · 0 S d−1 Z Z 0 d−1 −2 ω ⊗ ωF (ω) dω ε (ρ)δ(e − η)ρ dη · = qτ (x. Z Z ∞Z N (e) = δ(e − ε(|k|)) dk = δ(e − ε(ρ))ρd−1 F (Ω) dρ dω d S d−1 Z 0 ZR d−1 ρ = δ(e − η) 0 dη · F (ω) dω ε (ρ) R S d−1 Z S d−1 ¯¯ = 0 ¯ F (ω) dω. 0 ≤ θ < π. e) = qτ (x. We compute for Z 2π Z π 4 4π 2 i=j=1: cos φ dφ · sin3 θ dθ = π · = .62) follows. e)~ D(x. e=ε(ρ) S d−1 In the three dimensional case d = 3 (third assumption) this becomes D(x. i=j=2: sin φ dφ · sin3 θ dθ = π · = 3 3 0 0 Z π 4π 2 . 3~2 (5. Indeed. Furthermore. e)ε0 (|k|)|k|2 Id. 3 3 0 0 Z 2π Z π 4π 4 2 .62) where |k| is such that e = ε(|k|) and Id ∈ R3×3 is the identity matrix. ε (ρ) e=ε(ρ) S d−1 90 . 0 For i 6= j the integral vanishes.We compute −2 Z ∞ Z ε0 (ρ)2 ω ⊗ ωδ(e − ε(ρ))ρd−1 F (ω) dρ dω Z0 ∞ Z −2 0 2 d−1 ω ⊗ ωF (ω) dω = qτ (x. e)~ S d−1 S d−1 R(ε) 0 (transforming η = ε(ρ) and dη = ε (ρ) dρ) Z ¯ −2 0 d−1 ¯ = qτ (x. 0 ≤ φ < 2π. cos θ and F (ω) dω = sin θ dθ dφ we obtain Z Z (ω ⊗ ω)ij F (ω) dω = S2 2π 0 Z π ωi ωj sin θ dθ dφ.

where N (e) = 4π |k|2 = γ(ε(|k|)). Id = D(x. e) = Id.and for d = 3 we get Z F (ω) dω = S d−1 and therefore Z 2π 0 Z π sin θ dθ dφ = 4π 0 |k|2 with e = ε(|k|). (5. 2 ~ 2q e D(x. 91 .6 (Parabolic band approximation) We assume that d = 3. (5.63) for d = 3 p γ(e)γ 0 (e) = 2π γ(e)γ 0 (e). e > 0.58). The precise structure of this term depends on the assumptions on the inelastic collision operator. Here. e)γ 0 (e)2 0 Example 5. we only notice that a simplified expression is given by the FokkerPlanck approximation · µ ¶¸ ∂ ∂F S(F ) = A(ε) F + kB TL . e) = 3~2 2πφ(x. e) and N (e) in terms of the function γ. ε(k)) and ~2 |k|2 . e) γ(e)γ 0 (e) γ 0 (e) 3~2 φ(x. N (e) = 4π p 2 γ 0 (e) p 2 γ(e) γ(e) γ(e) 4q 4πq p Id. averaged on the energy surface (see [40]). ∗ 2m ∗ 2 This implies γ(e) = 2m e/~ and (see Example 5. Differentiating this equation with respect to |k| yields 2|k| = γ 0 (ε(|k|))ε0 (|k|) and thus p 2 γ(e) ε (|k|) = with e = ε(|k|). ∗ 3m φ(x. e) ε(k) = It remains to determine the average collision operator S(F ) (see (5.5) µ ∗ ¶3/2 √ 2m N (e) = 2π e.63) ε0 (|k|) It is convenient to express D(x.62) and (5. φ = φ(x. γ 0 (e) It follows from (5.64) ∂ε ∂ε where TL is the lattice temperature and A(ε) depends on the scattering rate of the inelastic collisions.

(5. However it is numerically more expensive than usual macroscopic models due to the additional energy variable. respectively. the diffusion matrix D(x. In the first assumption. ∂ε (5. and the averaged inelastic collision operator S(F ) are defined in (5. We recall that the inelastic collision operator contains the inelastic correction to phonon collisions and electron-electron collisions. t > 0. Let β 2 be the ratio of the typical electron-electron collision time and the phonon-collision time. ε. q ∂ε β µ ¶ ∂F J = D(x. Js = J/β. ε). t)-space instead of the (2d+1)-dimensional (x. ∂ε 92 (5.65) reads. t). x. xs . ts = β 2 t. q ∂ε µ ¶ ∂F J = D(x.66) for the distribution function F (x. e. we suppose that • S(F ) = β 2 Sph (F ) + Se (F ). The second assumption means that we are considering a macroscopic space and time scale and “small” current densities.67) (5. ε) ∇x F + q∇x V · . Sph and Se are the averaged inelastic phonon and electronelectron operators. ε) ∇x F + q∇x V · . 1 ∂J 1 N (ε)∂t F − div x J − ∇x V · = Sph (F ) + 2 Se (F ). We assume that β 2 ¿ 1 which corresponds to so-called hot-electron regimes. ts ). respectively. the SHE equation (5. writing again (J. In [12] an energy-transport model has been derived directly from the Boltzmann equation. Moreover. The density of states N (ε).68) . More precisely. and (5. we start with the SHE model 1 ∂J N (ε)∂t F − div x J − ∇x V · = S(F ). • Se is a linear operator.65) (5.5. t) instead of (J s . In this approach. • xs = βx. t)-space for the Boltzmann equation. Finally. In this section we derive a macroscopic energy-transport model from the SHE model following [11].56). ε ∈ R. the third assumption is only for convenience (see below). In the macroscopic scale.58).5 The energy-transport equations The SHE model is much simpler than the Boltzmann equation since the SHE model has a parabolic structure and it has to be solved in a (d + 2)-dimensional (x. Here we assume that the electron-electron collision term is dominant compared to the inelastic part of the phonon collision term. the electron-electron collision term is assumed to be dominant compared to the phonon collisions which can be criticized. x ∈ Rd . k.57).

(2) The kernel of Se is given by N (Se ) = {F : R → R : ∃µ ∈ R. t) = (Qac (F ) + Qop (F ))(x. 1 + exp((ε − qµ)/kB T ) and kB is the Boltzmann constant. (3) The equation Se (F ) = G is solvable if and only if Z Z G(ε) dε = 0 and G(ε)ε dε = 0. e. J = J0 + βJ1 + · · · in (5. we would need to replace Se (F1 ) by (DF0 Se )(F1 ). (5. t)δ(e − ε(k)) dk. respectively (see [11] for precise definitions of these operators). T > 0 : F = Fµ.70) If Se is not a linear operator. (Se (F ))(ε)ε dε = 0.We use the Hilbert expansion F = F0 + βF1 + · · · . (1) It holds for any (smooth) function F : R → R Z Z (Se (F ))(ε) dε = 0.T (ε) = 1 .T }.7 Assume that the operators Se . t)δ(e − ε(k)) dk. N (ε)∂t F0 − div x J0 − ∇x V · q ∂ε (5. where Fµ. t) = (Qe (F ))(x. where Z (Se (F ))(x.69) • terms of order β 0 : ∂J0 1 − Sph (F0 ) = Se (F1 ). R R Z R (Sph (F ))(ε) dε = 0. Qac and Qop are the operators of electron-electron.67) and identify equal powers of β. B Z (Sph (F ))(x. We need the following properties to the collision operator Se : Lemma 5. k. e. Sph are given by (5. B and Qe . R R 93 . This leads to • terms of order β −2 : Se (F0 ) = 0. k.58). the derivative of Se at F0 applied to F1 . acoustic phonon and optical phonon collisions.

∂t n − div x J = ∇x V · q ∂ε ZR ZR ∂J0 ε dε + Sph (Fµ.70) is solvable if and only if ¶µ ¶ Z µ 1 ∂J0 1 N (ε)∂t Fµ. (5.e. t) = Fµ(x.T (ε). TL ) (this requires knowledge about the precise structure of Sph .T (ε)εN (ε) dε. T ) = Z R (Sph (Fµ. ε. It remains to compute the fluxes J and S. for some parameters µ(x. S(x. T (x.71) as Z Z 1 ∂J0 dε + Sph (Fµ.t).T − div x J0 − ∇x V · − Sph (F0 ) dε = 0. ε. The quantity εF = qµ is termed Fermi energy (see Section 2. From Lemma 5. i.72) R R and the macroscopic particle and energy current densities.T (ε) as a function of the variables u1 := qµ/kB T .τ (x. respectively.T )ε dε R R = −∇x V · J + W (µ. by Z Z n(µ.T )) (ε)ε dε (5. we can write (5.Proof. We can interpret Fµ.7(1). The proof is similar to that of Lemma 5. W (µ. It can be seen that W also depends on the lattice temperature TL . t) ∈ R. .73) is called relaxation term. T. by Z Z 1 J0 (x. T ). See [12] and [11].7(3) implies that (5.T (ε)N (ε) dε. ¤ The variable µ is called chemical potential and T is the electron temperature.71) ε q ∂ε R We introduce the particle density and the particle energy density. t) dε. T ) = Fµ. u2 . t) > 0. u2 := −1/kB T and ε: µ ¶ qu −1 F (u1 . respectively. t) = J0 (x. using Lemma 5. ε) = F . kB T kB T 94 .T ) dε = 0. ε. (5. where W (µ. t)ε dε.7(2) follows that the solutions of (5.2.3). T ) = W (µ.t) (ε).T )ε dε ∂t E − div x S = ∇x V · RZ ∂ε Z R = −∇x V · J0 dε + Sph (Fµ. Lemma 5. ε := Fµ.69) are given by F0 (x. E(µ. J(x. we refer to [12]). t) = q R R Then. T ) = Fµ.

and finally. 2. (5.76) are d × d matrices. ε) ∇ ∂u1 µ qu kB T ¶ ∂F + ∇ ∂u2 µ −1 kB T ¶ ∂F + q∇x V · ∂ε ¸ and ¶ µ ¶ −1 q∇x V qu + D12 ∇ − D11 .e. T ) is given by (5. T ) are defined in (5.8 It holds (1) The (2d × 2d)-matrix D = (Dij )ij is symmetric. Summarizing. −(εu +u ) 2 2 1 ∂ε (1 + e ) kB T This yields · ∂F J0 = D(x. (2) The (d × d)-matrices Dij are symmetric. T ))ij and the relaxation term have the following properties.T (1 − Fµ. J = D11 ∇ kB T kB T kB T ¶ µ ¶ µ q∇x V −1 qu + D22 ∇ − D21 . T ) are given by (5. J(µ. T ) and S(µ. T ). ε) = 1 1+ e−(εu2 +u1 ) and ∂F e−(εu2 +u1 ) = = Fµ. The (2d × 2d)-matrix D = (Dij (x. T ).75).T ). T ) = D(x. µ. j = 1.75) (5. 2. ∂u2 (1 + e−(εu2 +u1 ) )2 u2 e−(εu2 +u1 ) 1 ∂F = =− Fµ.T ).74) (5. ∂u1 (1 + e−(εu2 +u1 ) )2 ∂F εe−(εu2 +u1 ) = = εFµ. W (µ.T (1 − Fµ.78) where n(µ.T (1 − Fµ. q ∂t E − div x S + ∇x V · J = W (µ. ε)Fµ.77) (5. i.e.T ).T )εi+j−2 dε. we can write the energy transport equations as 1 ∂t n − div x J = 0. R i.73).Then F (u1 . E(µ.72). Proposition 5. j = 1. Dij> = Dij for i. respectively. µ. D12 = D21 .T (1 − Fµ.74) and (5. 95 . i. qS = D21 ∇ kB T kB T kB T µ where the coefficients Z Dij (x. u2 . (5.

(3) Assume that the 2d functions
∂ε
∂ε
∂ε
∂ε
,...,
, ε
,...,ε
∂k1
∂kd ∂k1
∂kd
are linearly independent. Then D(x, µ, T ) is symmetric positive definitive
for any µ ∈ R, T > 0.
(4) The relaxation term W (µ, T, TL ) is monotone in the sense of operators, i.e.
W (µ, T, TL ) · (T − TL ) ≤ 0.
The hypothesis of part (3) of the above proposition is a geometric assumption
on the band structure. It expresses for the case d = 3 that the energy band
needs to have a real three-dimensional structure, excluding bands depending only
on one or two variables, for instance. Notice that the statement of part (4)
justifies the name “relaxation term”: The temperature of the system is expected
to relax to the (constant) lattice temperature if there are no forces influencing
the temperature.
Proof. We only prove parts (1)-(3) since for the proof of (4) we need the precise
structure of Sph (see [12, Lemma 4.11] for a detailed proof). Part (1) follows from
the symmetry of the matrix, and part (2) is a consequence of the symmetry of
D. It remains to prove part (3).
Let ξ = (ξ (1) , ξ (2) )> ∈ R2d with ξ (i) ∈ Rd , i = 1, 2, such that ξ 6= 0. Then

µ
Z
D(x, ε) εD(x, ε)
>
>
ξFµ,T (1 − Fµ,T ) dε
ξ Dξ =
ξ
εD(x, ε) ε2 D(x, ε)
R
(by the definition of D)
Z h
i
¡ ¢>
¡ ¢>
¡ (1) ¢>
Dξ (1) + 2ε ξ (1) Dξ (2) + ε2 ξ (2) Dξ (2)
ξ
=
R

=

=
>

×Fµ,T (1 − Fµ,T ) dε
(since D = D(x, ε) is symmetric)
Z
¡ (1)
¢
¡
¢
>
ξ + εξ (2) D ξ (1) + εξ (2) Fµ,T (1 − Fµ,T ) dε
R
Z Z
¡
¢
K
|∇k ε(k) · ξ (1) + εξ (2) |2 δ(ε − ε(k))
N (ε) R B
×Fµ,T (1 − Fµ,T ) dk dε
(by Proposition 5.4)
¶ ¯2
Z Z ¯µ
¯
¯
K

ε(k)
k
¯
· ξ ¯¯ δ(ε − ε(k)) Fµ,T (1 − Fµ,T ) dk dε
¯
ε(k)∇k ε(k)
N (ε) R B
0;

since otherwise would

µ

∇k ε(k)
ε(k)∇k ε(k)

· ξ = 0,

96

ξ 6= 0,

imply that (∇k ε, ε(k)∇k ε) is linearly dependent, which is a contradiction.

¤

More explicit expressions for n, E and D can be derived under the assumptions
of Example 5.5 and using Maxwell-Boltzmann statistics.
Example 5.9 (Spherically symmetric energy bands)
We impose the following hypotheses:
• The space dimension is d = 3 (to simplify the computations).
• The distribution function Fµ,T is approximated by exp(−(ε − qµ)/kB T ).
This is possible if ε − qµ À kB T. In particular,
Fµ,T (1 − Fµ,T ) ≈ e−(ε−qµ)/kB T · 1.
• The scattering rate φ depends only on x and ε(k).
• The energy band ε is spherically symmetric and strictly monotone in |k|.
From Example 5.5 and (5.72) follows (if R(ε) = R)
Z p
Z
−(ε−qµ)/kB T
qµ/kB T
γ(ε)γ 0 (ε)e−ε/kB T dε,
n(µ, T ) =
e
N (ε) dε = 2πe
ZR p
ZR
−(ε−qµ)/kB T
qµ/kB T
E(µ, T ) =
e
εN (ε) dε = 2πe
γ(ε)γ 0 (ε)εe−ε/kB T dε,
R

R

where |k|2 = γ(ε(k)). The diffusion matrices (5.76) become
Z
4q qµ/kB T
γ(ε)εi+j−2 −ε/kB T
Dij (µ, T ) = 2 e
e
dε · Id.
0
2
3~
R φ(x, ε)γ (ε)

Example 5.10 (Parabolic band approximation)
We impose the same assumptions as in Example 5.9 and additionally,
• The energy band is given by the parabolic approximation
ε(|k|) =

~2
|k|2 ,
2m∗

k ∈ R3 .

• The scattering rate is given by the so-called Chen model [17, 21]

φ(x, ε) = φ0 (x) ε.

97

(5.79)

By Example 5.6,
N (ε) = 2π
and therefore
n(µ, T ) = 2π
= 2π

µ

µ

2m∗
~2
2m
~2

¶3/2
¶3/2

e
e

µ

2m∗
~2

qµ/kB T

qµ/kB T

Z

¶3/2

ε,


e−ε/kB T ε dε

0

1
√ (kB T )3/2
2

Z

e−z

2 /2

z 2 dz,

0

after substituting ε/kB T = z 2 /2. From
r
Z ∞
Z
Z
1
1
1√
π
−z 2 /2 2
−z 2 /2 2
−z 2 /2
e
z dz =
e
z dz =
e
· 1 dz =
2π =
2 R
2 R
2
2
0
we conclude
n(µ, T ) = π

3/2

µ

2m∗ kB T
~2

¶3/2

where
Nc (T ) = 2

eqµ/kB T = (4π 2 )3/2 Nc (T )eqµ/kB T ,

µ

m∗ kB T
2π~2

¶3/2

is the effective density of states defined in Section 2.3. For the energy density we
compute
µ ∗ ¶3/2
Z ∞
2m
qµ/kB T
e
E(µ, T ) = 2π
e−ε/kB T ε3/2 dε
~2
0
µ ∗ ¶3/2
Z
2m
2
qµ/kB T 1
5/2 1
√ (kB T )
e
e−z /2 z 4 dz
= 2π
2
~
2 R
8
µ ∗
¶3/2
Z
π
2m kB T
2
qµ/kB T
= √
e
(kB T ) · 3 e−z /2 z 2 dz
2
~
8
R
3
(4π 2 )3/2 Nc (T )eqµ/kB T (kB T )
=
2
3
n(µ, T ) · kB T.
=
2

The diffusion matrices become, using γ(ε) = 2m∗ ε/~2 and φ(x, ε) = φ0 (x) ε,
Z
2q qµ/kB T ∞ εi+j−1 −ε/kB T
Dij (µ, T ) =
e
e
dε · Id
3m∗
φ(x, ε)
0
Z ∞
2q
qµ/kB T
=
e
εi+j−3/2 e−ε/kB T dε · Id,
3m∗ φ0 (x)
0
98

the matrix D(µ.64) with A(ε) = φ0 εN (ε)2 and assuming the hypotheses of Example 5. Then · µ ¶¸ Z ∞ ∂Fµ. and the energy-transport equations are of parabolic type.T ∂ A(ε) Fµ.73) can be written explicitly in terms of µ and T using √ the Fokker-Planck approximation (5. T ) can be identified by a R2 × R2 matrix. 3 15 2 ∗ 2 (k T )Id (k T ) Id B 3 8π(m ) φ0 (x) 2 B 4 √ Notice that det D > 0 as long as n > 0 and T > 0. TL ) = ∂ε ∂ε 0 µ · ¶¸ Z ∞ TL ∂ √ qµ/kB T 2 −ε/kB T 1− εN (ε) e ε dε = φ0 e ∂ε T 0 µ ¶Z ∞ √ TL qµ/kB T 1− = −φ0 e εN (ε)2 e−ε/kB T dε T 0 µ ¶Z ∞ µ ∗ ¶3 TL 2m qµ/kB T 2 e 1− ε3/2 e−ε/kB T dε = −4π φ0 ~2 T 0 µ ¶ µ ∗ ¶3 TL 2m eqµ/kB T 1 − (kB T )5/2 = −3π 5/2 φ0 2 ~ T µ ∗ ¶3/2 2m = −3πφ0 n(µ. Moreover. 5 2 2 2 2 0 0 we conclude ¶ µ 3 πq (kB T )Id Id 3/2 qµ/kB T 2 (kB T ) e D(µ. T ) · kB (T − TL ) ~2 3 n(µ.11 (Fokker-Planck relaxation term) The relaxation term (5. Example 5.and from the relations √ Z ∞ Z ∞ 1 π 2 −z 2 /2 1/2 −ε/kB T 3/2 z e dz = ε e dε = √ (kB T ) (kB T )3/2 . T ) = 3 (k T )Id 15 (kB T )2 Id 3m∗ φ0 (x) 2 B 4 µ ¶ 3 q~3 n(µ. 2 τ0 where 1 τ0 = 2πφ0 is called relaxation time. 2 2 0 √ Z ∞ Z0 ∞ 3 π 1 4 −z 2 /2 5/2 3/2 −ε/kB T z e dz = · (kB T )5/2 . T. T ) Id (k T )Id B 2 = √ ∈ R6×6 . µ 99 ~2 2m∗ ¶3/2 .10. ε e dε = √ (kB T ) 3 2 2 2 √ Z0 ∞ Z0 ∞ 5 3 1 π 6 −z 2 /2 5/2 −ε/kB T 7/2 z e dz = · · ε e dε = √ (kB T ) (kB T )7/2 . T )kB (T − TL ) = .T + kB TL ε dε W (µ.

In this chapter we have derived four semiconductor models: the hydrodynamic equations.6 Relaxation-time limits In this section we will derive the drift-diffusion and energy-transport equations from the (full) hydrodynamic model by performing so-called relaxation-time limits. and e= m |J|2 d + kB T q 2 2n2 2 100 . τw 2 where τp and τw are the momentum energy relaxation times. respectively. (5.time limit ? Drift-Diffusion Figure 5.81) q n m m τp µ 2 ¶ 1 τp k B κ0 nT ∇T (5. the energy-transport equations. The drift-diffusion model can be directly derived from the Boltzmann equation via a moment method or from the hydrodynamic model in the combined momentum and energy relaxation-time limit. dominant elastic ´ Boltzmann Q Q collisions (Hilbert´´ Q moment method expansion) ´ Q ´ dominant electron-electron QQ s + ´ collisions (Hilbert SHE Hydrodynamic expansion) [12] ½ @ ½ momentum dominant @ ½ electron-electron@ ½ relaxation-time ? ½ limit collision (Hilbert@ R @ = Energy-transport ½ expansion) energy relaxation. In Figure 5.80) q µ ¶ J ⊗J 1 qkB q2 J ∂t J − div − ∇(nT ) + n∇V = − . and the drift-diffusion model. the SHE model.82) ∂t (ne) − div [J(e + kB T )] + J · ∇V − div q m µ ¶ n d =− e − k B T0 in Ω ⊂ Rd .1: Hierarchy of classical semiconductor models. 5. We recall the full hydrodynamic model: 1 ∂t n − div J = 0.1 we summarize the derivations of the models and their relations. (5.

as the supremum of the doping profile C = C(x). t) reference value L τ0 C T0 UT qCu0 k B T0 definition e. T = T 0 Ts .82) by introducing reference values for the physical variables (see Table 5. t. V = U T Vs . With these reference values we can define the non-dimensional variables x = Lxs . t) V (x.1). V will be treated as a given function. (5. t) J(x. ts . ns etc. m k B T0 = m τ0 τp The reference velocity u0 is equal to the velocity needed to cross the domain in time τ0 . Replacing the dimensional variables in (5. instead of xs . n = Cns .1: Reference values for the physical variables.g. L > 0 is a reference length and C is a reference value for the particle density.) ∂ n − div J = 0.g.85) τw 2 101 . diam(Ω) τ0 = L2 m/kB T τp e. respectively: s µ ¶ s µ ¶ 2 2 L L .is the total energy. When the Poisson equation is added to the above system of equations. T ) e(x. (5. (5. Therefore. We scale the equations (5.83) µ t ¶ τp τp J ⊗J ∂t J − div − ∇(nT ) + n∇V = −J.80)-(5. t = τ 0 ts . for instance. supΩ |C| lattice temperature UT = kB T0 /q u0 = L/τ0 thermal energy Table 5. Here. The reference time τ0 is given by the assumption that the thermal energy is of the same order as the geometric average of the kinetic energies needed to cross the domain in time τ0 . t) T (x. J = qCu0 · Js .80)-(5.82) by the scaled ones we obtain the scaled equations (writing x. n etc. variable x t n(x. τp . C can be chosen.84) τ0 τ0 n µ ¶ d τ0 e− ∂t (ne) − div [J(e + T )] + J · ∇V − div (κ0 nT ∇T ) = − . The coupling of the electrostatic potential V to the electron density through the Poisson equation needs not to be considered in the subsequent considerations.

83)-(5.1 and 5. τ0 2n2 2 (5.86) We consider the following physical situations: Drift-diffusion limit in the hydrodynamic equations. τw τ0 τw τ0 À 1.and the scaled energy becomes e= τp |J|2 d + T. The equations (5. From (5. In the original variables this reads 1 ∂t n − div J = 0. This means 1À mu20 L2 m τp = = 2 k B T0 k B T 0 τ0 τ0 The second condition implies and O(1) = τp τp τ0 = · . τ0 Then (5. 2 2 This means that the limit temperature equals one. (5.86) become in the limit d d e= T = . J = ∇n − n∇V. The kinetic energy needed to cross the domain in time τ0 is assumed to be much smaller than the thermal energy.87) where qτp m is called the electron mobility. q J = qµn (UT ∇n − n∇V ).87) together with the Poisson equation are the drift-diffusion equations derived in Sections 5. Scaling back to the unscaled variables the physical limit temperature equals the lattice temperature. µn = Energy-transport limit in the hydrodynamic equations.84) we conclude ∂t n − div J = 0. The kinetic energy needed to cross the domain in time τ0 is assumed to be much smaller than 102 .2.85)-(5. and the momentum and energy relaxation times are assumed to be of the same order. τw The drift-diffusion limit means that we perform (formally) the limits τp →0 τ0 and τw → 0.

τ0 τw τp τw which implies τp ¿ 1. W (µ. T ) = − µ d nkB (T − T0 ) 2 τw ¶ µ ¶ qµ −1 q∇V J = D11 ∇ .e. q where and d E = kB T · n.83)-(5. 2 2 τw 2 J τp k B S = kB T + κ0 nT ∇T. J = qµn (UT ∇(nT ) − n∇V ) . we introduce the chemical potential µ by n = N (kB T )d/2 eqµ/kB T .10). (5. τp τ0 τ0 τp ¿ 1 and O(1) = = · . and the reference time is of the same order as the energy relaxation time. τw In the energy-transport limit we only perform (formally) the limit τp → 0. 2 ∂t E − div S + J · ∇V = W (µ. q ¶ µ d nkB (T − T0 ) d ∂t kB T n − div S + J · ∇V = − . q m In order to see that this system of equations can be written as an energy-transport model. (5. A lengthy computation shows that the above system of equations can be written equivalently in the variables qµ/kB T and −1/kB T as 1 ∂t n − div J = 0. 1 ∂t n − div J = 0. J = ∇(nT ) − n∇V.89) 2 2 τw or. τ0 Equations (5.86) become in the limit ∂t µ d nT 2 ¶ ∂t n − div J = 0. T ). i. + D12 ∇ − D11 kB T kB T kB T µ ¶ µ ¶ qµ q∇V −1 S = D21 ∇ + D22 ∇ − D21 . in the original variables. kB T kB T kB T 103 . where N is the effective density of states (see Example 5.the thermal energy.88) µ ¶ d+2 d τ0 − div JT + κ0 nT ∇T + J · ∇V = − n(T − 1).

88)-(5. that this term is introduced heuristically. τw This is exactly the second condition needed in the drift-diffusion limit. Notice that the determinant of this matrix is positive for positive particle densities and temperatures if and only if κ0 > 0. The relaxation-time limits studied in this section are summarized in Figure 5. The formal limit τw /τ0 → 0 in (5.88)-(5.89) and assume that the reference time τ0 is much larger than the energy relaxation time: τ0 À 1.with the diffusion matrix qτp nkB T (Dij )ij = m à 1 d+2 kB T 2 d+2 T ³¡ ¢ 2 kB ´ d+2 2 + κ0 (kB T )2 2 ! .89) yields T = 1 and.87).5. It is possible to derive the drift-diffusion model from the energy-transport equations. τp /τ0 → 0 ¡ ¡ ª ¡ ¡ ¡ ¡Hydrodynamic@ @ ¡ Energy-transport - τw /τ0 → 0 @ τp /τ0 → 0 @ τw /τ0 → 0 @ @ R @ Drift-diffusion Figure 5. Drift-diffusion limit in the energy-transport equations. and no justification is available. The above equations form an energy-transport model as discussed in Section 5.7 The extended hydrodynamic model The heuristic addition of the heat flux −div (κ∇T ) in the energy equation of the hydrodynamic model derived in Section 5. In this section 104 . the drift-diffusion equations (5.4 is not very satisfactory. Hence. after scaling back to the original variables.2. For this we consider the energy-transport model in the scaled form (5. however. the heat conductivity term div (κ0 nT ∇T ) is necessary to obtain a uniformly parabolic set of equations.2: Relaxation-time limits in the hydrodynamic and energy-transport models 5. We recall.

M2 (k) = |k|2 . The maximum entropy principle also works for general band diagrams (see [3] for details). M3 (k) = k|k|2 . It is based on principles of extended thermodynamics [35]. 105 (5. m∗ Z q ~ Q(f )k dk. k. (5. which we refer to as the extended hydrodynamic model. we assume parabolic bands ε(k) = ~2 |k|2 . 2m∗ k ∈ B = R3 .90) where v(k) = ~−1 ∇k ε(k). energy and energy flux. m ~ R3 q ~ ∂t hk|k|2 i + ∗ div x hk ⊗ k|k|2 i + E · h∇k ⊗ (k|k|2 )i ~ Z m ∂t h1i + = R3 Q(f )k|k|2 dk. t) Mi (k) dk. R3 where M0 (k) = 1. In this model.4 we obtain the moment equations by multiplying the Boltzmann equation (5. As in Section 5. no heuristic terms need to be included. ∂t hki + ∗ div x hk ⊗ ki + Eh1i = m ~ R3 Z ~ 2q 2 2 ∂t h|k| i + ∗ div x hk|k| i + E · hki = Q(f )|k|2 dk.we present an alternative way of deriving hydrodynamic models based on the socalled maximum entropy principle. This method provides a set of closed moment equations consisting of the conservation laws of mass. We define the first moments Z hMi i = f (x. ~ x ∈ R3 . We start with the semiclassical Boltzmann equation in R3 q ∂t f + v(k) · ∇x f − E · ∇k f = Q(f ). M1 (k) = k. The collision operator Q(f ) is assumed to satisfy Z Q(f ) dk = 0.93) (5.92) (5.90) by Mi and integrating over k ∈ R3 : ~ div x hki = 0.94) . B In order to simplify the presentation. The maximum entropy method has been first used by Anile and Pennisi [2] for the derivation of charge transport equations for semiconductors.91) (5. momentum. t > 0. such that v(k) = ~k/m∗ . k ∈ B.

(5. For this we choose a distribution function f0 which can be used to evaluate the unknown moments. equivalently. i. we set Z F1 = hk ⊗ ki = f0 (k ⊗ k) dk. . F2 = hM3 i. 2. This means that we have to minimize s (or. F3 . The moments hMi i can be considered as the fundamental variables since they have a direct physical interpretation. to maximize the physical entropy −s) under the constraints Z Mi (k)f0 (k) dk = hMi i. 3. electron current density. R3 and so on. Gi and Pi are defined in an obvious way. . R3 Z F3 = hk ⊗ k|k|2 i = f0 (k ⊗ k)|k|2 dk. . . .e. 3. . Gi and Pi in terms of the moments hMi i. ~ We can write these moment equations in a more compact form as ∂t hMi i + div x Fi + E · Gi = Pi . G0 = 0.95) R3 106 . G1 = hM0 i. P3 . using integrating by parts Z Z q q 2 ∇k f |k| dk = f ∇k |k|2 dk E· − E· ~ ~ 3 R3 ZR 2q = f k dk E· ~ R3 2q = E · hki. we only have to compute F1 . The function f0 is defined as the extremal of the entropy functional Z s(f ) = f (log f − 1) dk R3 under the constraints that it yields exactly the known moments hMi i. Since F0 = hM1 i. .. we have: n = hM0 i q~ J = − ∗ hM1 i m ~2 ne = hM2 i 2m∗ ~3 S = − hM3 i 2(m∗ )2 electron density.since. 1. where Fi . G3 and the production terms P0 . energy flux. G2 = hM1 i. Indeed. . electron energy density. i = 0. i = 0. The goal now is to express Fi .

Gi and Pi gives finally a closed set of equations. .98) with (5.97) This is an implicit equation for λ0 .Using Lagrange multipliers. we can define the maximum entropy distribution function f0 from (5.97) usually cannot be inverted directly to give explicit expressions for the Lagrange multipliers. . . and inserting the expression for f0 into the definitions of Fi .2(3) for Boltzmann statistics). (5.96). . we can develop the Lagrange multipliers in terms of a small parameter δ > 0.96) The Lagrange multipliers are obtained by inserting this expression into (5. . .98)) are of order δ ¿ 1. (5.95): hMi i = Z R3 ³ Mi (k) exp − 3 X i=0 ´ λi Mi (k) dk. A simple computation shows that dH(f ) (g) = df Z R3 g log f dk + 3 X λi i=0 Z R3 Mi g dk. If we assume that the distribution function f0 is in some sense not far from the thermal equilibrium distribution function ¶ µ ε(k) εF − (5.98)) are of order 1 whereas the moments hM2 i and hM4 i (which do not appear in (5. . 107 . The necessary condition dH(f0 ) (g) = 0 ∀g df for the extremal f0 leads to Z R3 ³ g log f0 + and hence 3 X ´ λi Mi dk = 0 ∀g 3 X ´ λi Mi (k) . Unfortunately.98) feq (k) = exp kB T kB T (see Lemma 3. we have to analyze the functional H(f ) = Z R3 f (log f − 1) dk + 3 X λi i=0 µZ R3 ¶ Mi f dk − hMi i . λ3 . Once we have found the values of λ0 . . the implicit equation (5. λ3 (which are functions of Mi and hMi i).96) suggests that the moments hM1 i and hM3 i (which appear in (5. Comparing (5. i=0 ³ f0 (k) = exp − i=0 k ∈ R3 .

Our mean assumption is now that we can develop λi in terms of the moments
hMi i in the following way:
λi = ai1 + ai2 δhM1 i · δhM3 i + ai3 δhM1 i · δhM1 i
+ ai4 δhM3 i · δhM3 i + O(δ 3 ), i = 0, 2,
λj = aj1 · δhM1 i + aj2 · δhM3 i + O(δ 3 ), j = 1, 3,
where we replaced hM1 i and hM3 i by the rescaled moments δhM1 i and δhM3 i,
respectively, and where the functions aij depend on hM0 i and hM2 i. The facts
that λ0 and λ2 do not contain first-order terms in δ and that λ1 and λ3 do not
contain zero- and second-order terms in δ can be regarded here as an assumption.
The argument can be made more rigorous by assuming that f0 is anisotrop and
δ is a small anisotropy parameter (see [3]). The above equations can be written,
up to second order in δ, as
(0)

(2)

λ0 = λ 0 + δ 2 λ0 ,
(1)

λ1 = δλ1 ,
(0)

(2)

λ2 = λ 2 + δ 2 λ2 ,
(1)

λ3 = δλ3 .
We insert this expansion into (5.96) and use the approximation
e−x = 1 − x +

x2
+ O(x3 ) (x → 0)
2

to obtain, up to second order in δ,
h
i
(0)
(2)
(1)
(0)
(2)
(1)
f0 = exp −(λ0 + δ 2 λ0 ) − δλ1 · k − (λ2 + δ 2 λ2 )|k|2 − δλ3 · k|k|2
h
i
h
i
(0)
(0)
(1)
(1)
(2)
2
2
2 (2)
2
= exp −(λ0 + λ2 |k| ) exp −δ(λ1 + λ3 |k| ) · k − δ (λ0 + λ2 |k| )
in
h
(2)
(2)
(1)
(1)
(0)
(0)
= exp −(λ0 + λ2 |k|2 ) 1 − δ(λ1 + λ3 |k|2 ) · k − δ 2 (λ0 + λ2 |k|2 )
o
δ 2 (1)
(1)
+ ((λ1 + λ3 |k|2 ) · k)2 .
(5.99)
2

Using this expression in the constraints (5.95) allows to compute the Lagrange
multipliers.
(0)
(0)
(1)
(1)
(2)
First we compute λ0 and λ2 . Setting A = λ1 + λ3 |k|2 and B = λ0 +
(2)
λ2 |k|2 , we infer
·
¸
Z
(0)
(0)
δ2
2
2
−λ2 |k|2
−λ0
1 − δA · k − δ B + (A · k) dk.
e
n = hM0 i = e
2
R3
108

Equating equal powers of δ gives
n = e

(0)

−λ0

(0)

Z

(0)

R3

e−λ2

|k|2

(0)

= (2λ2 )−3/2 e−λ0

Z

dk

R3

e−|u|

2 /2

du

(0)

(0)

= π 3/2 (λ2 )−3/2 e−λ0 .

(5.100)

Similarly, the expression
~2
hM2 i
2m∗
·
¸
Z
(0)
δ2
~2 −λ(0)
2
−λ2 |k|2
2
2
0
e
|k| 1 − δA · k − δ B + (A · k) dk
e
=
2m∗
2
R3

ne =

yields
ne =
=
=
=

Z
(0)
~2 −λ(0)
2
0
e−λ2 |k| |k|2 dk
e

2m
R3
Z
2
~
2
(0) −5/2 −λ(0)
(2λ2 )
e 0
e−|u| /2 |u|2 du

2m
R3
2
(0)
~
(0)
(2λ2 )−5/2 e−λ0 · 3(2π)3/2

2m
3~2 π 3/2 (0) −5/2 −λ(0)
(λ2 )
e 0 .
4m∗

(5.101)

(0)

(0)

The equations (5.100) and (5.101) can be used to compute λ0 and λ2 . From
3 ~2 (0) −1
ne
e=
=
(λ )
n
4 m∗ 3
follows
(0)
λ2

3~2
=
,
4m∗ e

(0)
λ0

3
= − ln n + ln
2

µ


4πm∗
e .
3~2
(1)

(1)

(2)

Now we compute the remaining Lagrangian multipliers λ1 , λ3 , λ0 , and
(2)
λ2 . Recalling that we have replaced hM1 i and hM3 i by the rescaled expressions
δhM1 i and δhM3 i we obtain
q~
δhM1 i
m∗
¸
·
Z
2
(0)
q~ −λ(0)
δ
2
−λ
|k|
2
2
e 2
k 1 − δA · k − δ B + (A · k) dk
= − ∗e 0
m
2
R3

δJ = −

109

and
~3
δhM3 i
2(m∗ )2
·
¸
Z
(0)
(0)
δ2
~3
2
−λ2 |k|2
2
−λ0
2
e
k|k| 1 − δA · k − δ B + (A · k) dk.
e

2(m∗ )2
2
R3
equal powers of δ leads to
Z
´
³
(0)
q~ −λ(0)
(1)
(1)
−λ2 |k|2
2
0
(5.102)
e
k λ1 + λ3 |k| · k dk,
− ∗e
m
R3
· ³
¸
Z
´2
(0)
1
(1)
(1)
(2)
(2)
−λ2 |k|2
2
e
k
(λ1 + λ3 |k| ) · k − (λ0 + λ2 |k|2 ) dk, (5.103)
2
R3

δS = −
=
Equating
J =
0 =
and

Z
³
´
(0)
(0)
~3
(1)
(1)
−λ0
−λ2 |k|2
2
2
e
S = −
λ
e
k|k|
+
λ
· k dk,
(5.104)
|k|
1
3
2(m∗ )2
R3
· ³
¸
Z
´2
(0)
(1)
(1)
(2)
(2)
2
−λ2 |k|2
2 1
2
(λ1 + λ3 |k| ) · k − (λ0 + λ2 |k| ) dk.(5.105)
e
k|k|
0 =
2
R3
(1)

(1)

The multipliers λ1 and λ3 can be computed by solving the linear system given
(2)
(2)
by (5.102) and (5.104). Then the remaining parameters λ0 and λ2 are solutions
of the linear system (5.103) and (5.105). The general structure of the multipliers
is as follows:
λ1

(1)

= a11 (n, e)J + a12 (n, e)S,

(1)
λ3
(2)
λ0
(2)
λ2

= a31 (n, e)J + a32 (n, e)S,
= a01 (n, e)J · J + a02 (n, e)J · S + a03 (n, e)S · S,

= a21 (n, e)J · J + a22 (n, e)J · S + a23 (n, e)S · S.

Explicit expressions for the coefficients are given in [3, Section 3.4].
With the above relations for the Lagrange multipliers, the maximum entropy
distribution function f0 in (5.99) becomes
µ
¶3/2
µ

3~2
3~2 |k|2
f0 = n
exp −
(5.106)
4πm∗ e
4m∗ e
n
× 1 − (a21 J + a22 S) · k − (a11 + a31 |k|2 )J · J − (a12 + a32 |k|2 )J · S
¤2 o
δ2 £
− (a13 + a33 |k|2 )S · S +
(a21 + a41 |k|2 )J · k + (a22 + a42 |k|2 )S · k
.
2
Hence, the unknown moments are given by
Z
F1 = hk ⊗ ki =
f0 (k ⊗ k) dk = F1 (n, e, J, S),
2

R3

F3 = hk ⊗ k|k| i = F3 (n, e, J, S),

G3 = h∇k ⊗ (k|k|2 )i = h|k|2 iId + 2hk ⊗ ki =
110

m∗
ne · Id + F1 (n, e, J, S).
~2

the collision operator Q(f ) has to be specified. (124). The production terms Pi are approximated by Z Q(f0 )k dk. we want to compare the extended hydrodynamic model (5. (125)]. S is at most quadratic. P2 = 3 ZR Q(f0 )k|k|2 dk. The precise formulas for F1 and F3 are given in [3.106) we see that the dependence of F1 and F3 on J.108) . (5. J ⊗ J. = 2 2 since Z R3 f u¯ dk = Z R3 f µ ~k −u m∗ 111 ¶ dk = − J − nu = 0.91)-(5. P3 = R3 In order to get explicit formulas for Pi as functions of n. e and S.94) with the hydrodynamic equations of Section 5. We need to rewrite the equations (5. J · S. q (5.107) m The electron temperature T and the heat flux σ are defined as moments of the deviations: Z m∗ nkB T = f |¯ u|2 dk. J. introduce the deviations of the microscopic velocity v(k) from the averaged macroscopic velocity u = −J/qn: ~k u¯(k) = v(k) + u = ∗ + u.94) by introducing the electron temperature. F1 and F3 are in fact functions of J · J. i.107). P1 = R3 Z Q(f0 )|k|2 dk.107)) 2 R3 3 m∗ n|u|2 + nkB T. 2 R3 Then we can reformulate the energy density. For this. In [3] the production terms are computed for (acoustic or optical) phonon scattering or for scattering with impurities.91)-(5. using (5. S ⊗ S and so on. we refer to this work for the precise expressions.4.e. 3 R3 Z m∗ nσ = f |¯ u|2 u¯ dk. Finally. as Z ~ f |k|2 dk ne = 2m∗ R3 Z ¡ ¢ m∗ = f |u|2 − 2u · u¯ + |¯ u|2 dk (using (5.From (5..

P = − P3 . S) − 3 2 . 2 2 3 R Computing Z X Z f (u · u¯)¯ uj dk = ui ¶ ~kj + uj dk f m∗ R3 R3 i "µ ¶ Z # Z 2 X ~ ~2 f (ki uj + kj ui ) dk f ki kj dk + nui uj + ∗ = ui m∗ m R3 R3 i i h³ ~2 ´2 2 hk ⊗ ki · u + 3nu|u| . P¯2 = 2 3 m 2m∗ 2(m∗ )3 we can write the system (5. J. m ∂t (ne) − div S − E · J = P¯2 .91)-(5. J) + ne · Id + F1 · E = P¯3 . e. F¯3 = ~4 F3 2(m∗ )3 ~2 ~3 q~ ¯ P . F1 . = m∗ j we obtain S = ne − nσ + Introducing F¯1 = q and µ µ µ ~ m∗ ~ m∗ ¶2 ~ki + ui m∗ ¶2 ¶µ hk ⊗ ki · u + 3nu|u|2 .94) as follows: 1 ∂t n − div J = 0. S. 2q 2 n 2 1 3J|J|2 S = ne − nσ + F¯1 (n.108) = − 2 R3 Z m∗ 3 ∗ f (u · u¯)¯ u+ = −nσ + nkB T u − m nu|u|2 . e. J) − ∗ En = P¯1 .The energy flux can be written as Z ~3 f k|k|2 dk S = − ∗ 2 2(m ) R3 Z m∗ f (¯ u − u)(|¯ u|2 − 2u · u¯ + |u|2 ) dk (using (5. q where q2 ¯ ∂t J − div F1 (n. 2 m∗ m∗ |J|2 3 + nkB T. P¯1 = − ∗ P1 . q q n ne = 112 . ´ 1³ q ¯ ¯ ∂t S − div F3 (n.107) = − 2 R3 Z m∗ f (¯ u|¯ u|2 − u|¯ u|2 + 2(u · u¯)¯ u − u|u|2 ) dk (using (5. e. S.

P¯1 . Whereas the independent variables in the system (5. 113 . The above system of equations is referred to as the extended hydrodynamic model for parabolic band diagrams.94) are n. the independent variables of the above equations are n.and F¯1 . J.91)-(5. For non-parabolic band diagrams. similar equations can be derived. there was no need to introduce heuristic terms. ne and S. J. T and σ. P¯2 and F¯1 are given explicitly in [3]. F¯3 . we refer to [3] for details. Notice that in the above derivation.

. Then the sum of the two equations in (6. this can be proved using maximum principle arguments if the boundary data is positive.1) = −R(n.4) (6. p). This implies R(n. where γ := UT ln ni − α. (6.e. It is physically reasonable to assume that the particle densities n and p are positive in Ω. = q(n − p − C). i. x ∈ Ω. (6. We wish to determine the constants α and β. p) = np − n2i .6 The Drift-Diffusion Equations In this chapter the drift-diffusion model is studied in more detail. = −qµp (UT ∇p + p∇V ).1 Thermal equilibrium state and boundary conditions The thermal equilibrium state is a steady state with no current flow. This yields α := UT ln n − V = const.3) (6. see [33]). Ω ⊂ Rd (d ≥ 1) is a bounded domain.7) . We recall the equations for electrons and holes: 1 ∂t n − div Jn q 1 ∂t p + div Jp q Jn Jp εs ∆V = −R(n. p).6) or n = eα/UT eV /UT .2) = qµn (UT ∇n − n∇V ). τp (n + ni ) + τn (p + ni ) Here. For this we use the equation np = n2i and the fact that V is determined only up to an additive constant. β := UT ln p + V = const. p) = 0 or np = n2i in Ω and 0 = UT ∇n − n∇V = n∇(UT ln n − V ). 0 = UT ∇p + p∇V = p∇(UT ln p + V ). substituting V by V + γ. gives n = e(α+γ)/UT eV /UT = ni eV /UT 114 (6. 6. ∂t n = ∂ t p = 0 and J n = Jp = 0 in Ω. t > 0. (In fact. (6.5) with the recombination-generation term R(n. p = eβ/UT e−V /UT in Ω. (6.6) yields α + β = UT ln(np) = 2UT ln ni and.

. The built-in potential is the potential corresponding to the equilibrium densities given by (6. We assume that the boundary of the semiconductor domain consists of two parts: one part. Jn · ν = Jp · ν = ∇V · ν = 0 on ΓN . V = V D on ΓD . which models the insulating boundary segments on which the normal components of the current densities and the electric field vanish. we have to impose boundary conditions.10) In view of the expressions (6. n = nD .13) • The boundary potential is the superposition of the built-in-potential Vbi and the applied voltage U : VD = Vbi + U.7) and (6.15) on ΓD .11) It remains to determine the boundary functions nD . in thermal equilibrium we have U = 0. We assume: • The total space charge vanishes on ΓD : nD − pD − C = 0. p = p D .and p = e(β−γ)/UT e−V /UT = e(β+α−UT ln ni )/UT e−V /UT = ni e−V /UT . pD = ni e−Vbi /UT .4) for Jn and Jp this is equivalent to ∇n · ν = ∇p · ν = ∇V · ν = 0 on ΓN .9) and another part. (6. (6. (6.14) Clearly. pD and VD . the Neumann part. (6. on which the particle densities and the potential are prescribed.13) gives n2D − CnD = n2i such that µ ¶ µ ¶ q q 1 1 2 2 2 2 nD = C + C + 4ni . (6. (6.12) • The densities are in equilibrium on ΓD : nD pD = n2i (6.8): nD = ni eVbi /UT .8) The electrostatic potential satisfies the semilinear elliptic equation εs ∆V = q(n − p − C) = q(ni eV /UT − ni e−V /UT − C) ´ ³ V −C in Ω. pD = −C + C + 4ni 2 2 115 (6. = q 2ni sinh UT In order to get a unique solution of this differential equation. Substituting (6.3)-(6. called the Dirichlet part.12) in (6.

18) (6. ∇Ve · ν = 0 on ΓN . Moreover. and ne = ni eVe /UT . µp ).5) are complemented with the boundary conditions (6. UT This fixes the time scale to the order τ. t = τ ts with L2 µ .15) nD Vbi = UT ln = UT ln ni à C + 2ni s C2 +1 4n2i ! = UT arsinh C . (6. p = Cps . By bringing the equations in a non-dimensional form. Define C = sup |C(x)|. ∂t p − µ0p div (∇p + p∇V ) = −R(n. p). we show that there are only two relevant parameters. 0) = nI . (6.11) contains several physical parameters. εs ∆Ve = q 2ni sinh UT Ve = Vbi on ΓD . pe = ni e−Ve /UT in Ω.16). In fact. pe .11). 6. λ2 ∆V 116 = n − p − C.1)-(6. µ where Vbi is given by (6. and the initial conditions n(·. defined by n = Cns . x∈Ω We expect that the particle densities are of the order of C and the potential is of the order of UT . VD ) are defined by (6.2 p(·. C = CCs . Scaling of the equations The drift-diffusion model (6.19) .14)-(6. the thermal equilibrium state (ne . the drift-diffusion equations (6. We also set x = Lxs . pD .5). are of the order 1. A simple computation shows that the scaled quantities satisfy the equations (where we omitted the index “s”): τ= ∂t n − µ0n div (∇n − n∇V ) = −R(n.16) Therefore.9)-(6.17) (6. V = U T Vs . where (nD . ps and Vs . Ve ) is the (unique) solution of ¶ Ve −C in Ω. Then the scaled variables ns .1)-(6. p). L = diam(Ω). 2ni (6.16).Thus we get from (6. 0) = pI in Ω. we can identify the relevant scaled parameters.9)-(6. µ = max(µn .

(6.21) and the built-in potential can be written as à ! r C C2 nD δ2 Vbi = ln + + 1 = ln = ln . and λ= s εs U T qL2 C q is called the scaled Debye length. Jp = −(∇p + p∇V ). ni = 1016 m−3 . δ 2 = 10−7 . The relevant parameters are λ and δ. The scaled Dirichlet boundary conditions read nD = √ 1 (C + C 2 + 4δ 4 ). pD = 2 C = Vbi + U = arsinh 2 + U 2δ √ 1 (−C + C 2 + 4δ 4 ). 2 (6. p) and ni C is the ratio of the intrinsic density and the maximal doping concentration.where µ0α = µα /µ (α = n.e. C = 1023 m−3 .20) VD on ΓD .15 m2 /Vs.026 V (i. they are small compared to one. in silicon we have δ2 = εs = 1.7 · 10−4 . UT = 0. τp0 (n + δ 2 ) + τn0 (p + δ 2 ) where τα0 = τα /τ (α = n. (The Debye length is the quantity εs UT /qC = Lλ. Typically.) The scaled recombination-generation term reads R(n. p) = np − δ 4 . µp = 0. 2δ 2 4δ 4 δ2 pD 117 (6.22) . p). For instance. T = 300 K).045 m2 /Vs. The scaled current densities can now be defined by Jn = ∇n − n∇V. Choosing L = 10−6 m. µn = 0. we obtain λ2 = 1.05 · 10−10 As/Vm.

Our main goal is to describe the function I = I(U0 ) in more detail. and Ω = Ωn ∪ Ωp . The applied voltage U is given by ½ 0 : x ∈ Γ1 U (x) = U0 : x ∈ Γ 2 . by the divergence theorem and Jn · ν = Jp · ν = 0 on ΓN (see (6. I= Γ1 where ν is the exterior unit normal to ∂Ωn . −Cp < 0 is the doping density in the p-region Ωp . Ωn ∩ Ωp = ∅.18)). The diode is defined by ½ Cn : x ∈ Ω n C(x) = −Cp : x ∈ Ωp . div (Jn + Jp ) dx = 0= Γ Γ1 Ωn Thus I= Z Γ1 (Jn + Jp ) · ν ds = − Z Γ (Jn + Jp ) · ν ds. Z Z Z (Jn + Jp ) · ν dx + (Jn + Jp ) · ν dx.3 Static current-voltage characteristic of a diode In this subsection we derive the current-voltage characteristic of a pn-junction diode in the case of “small” current densities. where Cn > 0 is the doping concentration in the n-region Ωn .23) . 118 (6. Then.17)-(6. The Dirichlet boundary ΓD is supposed to consist of the two boundary parts Γ1 ⊂ Ωn and Γ2 ⊂ Ωp (see Figure 6. We assume (for simplicity) that µ0n = µ0p = 1 (see (6. We set Γ = Ωn ∩ Ωp . taking the difference of the stationary versions of (6. we have div (Jn +Jp ) = 0 and. Γ1 Ωn Γ ΓN Ωp ΓN Γ2 Figure 6.17)-(6.1: Geometry of a pn-junction diode.18).1).6.10)). The total current is defined by Z (Jn + Jp ) · ν ds. where U0 is a constant.

24) We see later in this section why we use the exponent 4 in the rescaling.25)-(6. Then we can rescale Jn and Jp by J n = δ 4 jn .27) The boundary conditions for u and w follow from (6. δ 2 div (e−V ∇w) = R(δ 2 eV u. The advantage is that they symmetrize the current relations in the following sense: δ 2 eV ∇u = eV ∇(e−V n) = ∇n − n∇V = Jn . p = δ 2 e−V w.22): 2 u = δ −2 e−V n = δ −2 e−Vbi nD = δ −2 e− ln(nD /δ ) nD = 1. 2 w = δ −2 eV p = δ −2 eVbi pD = δ −2 eln(δ /pD ) pD = 1. (6. The functions u and w are called Slotboom variables.17)-(6.19)): δ 2 div (eV ∇u) = R(δ 2 eV u.20)-(6. The equations (6. w = δ −2 eVbi +U pD = eU0 .2 we have seen that the parameters λ and δ are small compared to one.27) together with the above boundary conditions are still equivalent to the full problem. δ 2 e−V w). λ2 ∆V = δ 2 eV u − δ 2 e−V w − C in Ω. (6. and u = δ −2 e−Vbi −U nD = e−U0 .25) (6. V = Vbi + U = Vbi on Γ1 . we have to simplify the full problem. We consider the stationary equations for u.26) (6. More precisely. In order to get some informations on the current-voltage characteristic I = I(U0 ). On the Neumann boundary we get ∇u · ν = ∇w · ν = ∇V · ν = 0 on ΓN . In Section 6. w by n = δ 2 eV u. −δ 2 e−V ∇w = −e−V ∇(eV p) = −(∇p + p∇V ) = Jp . The new variables jn and jp are of the order O(1). δ 2 e−V w). J p = δ 4 jp . It is convenient to introduce new variables u. Hence the solution of the reduced problem λ = 0 and δ = 0 may be close to the solution of the full problem. V = Vbi + U0 on Γ2 . w and V (see (6. In 119 . we assume that the current densities are of the order of δ 4 .Our first main assumption is to consider “small” current densities.

The particle densities are also discontinuous across Γ. 2u δ 2 e−V = ´ √ 1 ³ −C + C 2 + 4δ 4 uw . 2u √ 1 δ 4 jp = Jp = −δ 2 e−V ∇w = − (−C + C 2 + 4δ 4 uw)∇w. we study the reduced problem λ = 0. This means that also the diffusion coefficients of the elliptic equations (6. sharp gradients) near Γ. 2 Notice that the doping profil C is discontinuous across Γ.33) . Next we consider the reduced problem δ = 0.25) and (6. div (6. (It is possible to prove this rigorously by means of asymptotic analysis.28)-(6. 2 √ 1 2 −V p = δ e w = (−C + C 2 + 4δ 4 uw). First.fact. on Γ2 . twice continuously differentiable) solutions. the particle densities n and p are functions of u and w : √ 1 n = δ 2 eV u = (C + C 2 + 4δ 4 uw). + δ 2 ) + τn0 (p + δ 2 ) 120 (6. 2w δ 4 jn = Jn = δ 2 eV ∇u = and R = δ4 τp0 (n uw − 1 . (6. u = e−U0 .29) 2w with the boundary conditions u = w = 1 on Γ1 .30) (6.29) are discontinuous.e. see [33]).e. (6. this is our second main assumption.27) we obtain 0 = δ 2 eV u − δ 2 e−V w − C in Ω and therefore δ 2 eV = ´ √ 1 ³ C + C 2 + 4δ 4 uw .31) has to be solved in a generalized (weak) sense. From (6. In fact.28) 2u · ¸ ´ √ 1 ³ −C + C 2 + 4δ 4 uw ∇w = R. Recall that √ 1 (C + C 2 + 4δ 4 uw)∇u.26) become · ³ ¸ ´ √ 1 div C + C 2 + 4δ 4 uw ∇u = R. and we cannot expect to obtain classical (i. w = eU0 ∇u · ν = ∇w · ν = 0 on ΓN . the elliptic problem (6. Thus (6.28) and (6. 2w We can discard one solution of the above quadratic equation. since we require u.32) (6. Thus. w ≥ 0.31) Transforming back to the original variables. we expect that the particle densities solving the full problem have an internal layer (i.

33) give Cp ∇w w∇u + O(δ 4 ). jp = − in Ωn .28)-(6. Exponents larger or smaller than 4 lead to useless relations. Moreover.29) as uw − 1 uw − 1 .32) and (6. (6. w = e U0 121 in Ωp .Hence we can write (6. δ 4 jp = + O(δ 4 ) Cp w Cn ∇u u∇w δ 4 jn = + O(δ 4 ).31) we conclude u = 1 in Ωn .34) and in the above equations: uw − 1 u∇w . . (6. p = Cp in Ωn . = Cn C+ Therefore. div jn = 0 Cp τn C p ∇u = 0. p = 0 n = 0. From the boundary conditions (6. n = Cn . div jp = − 0 Cn τp C n w∇u uw − 1 ∇w = 0. jp = − + O(δ 4 ) u Cn in Ωp . Now we can perform the limit δ → 0 in (6.30) and (6.34) 2 0 2 + δ ) + τn (p + δ ) τp (n + δ 2 ) + τn0 (p + δ 2 ) √ The Taylor expansion 1 + x = 1 + x/2 + O(x2 ) around x = 0 yields in Ωp q √ C + C 2 + 4δ 4 uw = −Cp + Cp2 + 4δ 4 uw ¶ µ 2δ 4 uw 8 = −Cp + Cp 1 + + O(δ ) Cp2 2uw 4 δ + O(δ 8 ). div jp = − 0 . Here we see why we have used the scaling factor δ 4 in (6. in Ωp . in Ωp . jn = . = Cp √ 2uw 4 δ + O(δ 8 ) as δ → 0 −C + C 2 + 4δ 4 uw = 2Cp + Cp div jn = τp0 (n and in Ωn √ 2uw 4 C 2 + 4δ 4 uw = 2Cn + δ + O(δ 8 ) Cn √ √ −C + C 2 + 4δ 4 uw = −Cn + C 2 + 4δ 4 uw 2uw 4 δ + O(δ 8 ) as δ → 0. jn = in Ωn .24).

The advantage of the introduction of the functions f and g is that they depend on the geometry of the diode but not on the applied potential.36) ∇f · ν = 0 on ∂Ωp ∩ ΓN in Ωn . We wish to separate the influence of the applied potential. ∆u = 1 − e−U0 ∆f = τn0 τn0 ¡ ¢ and it is easy to verify the boundary conditions for u and w. f τn0 g τp0 g = 1 on Γ. The boundary conditions for w and u read w = 1 on Γ1 . u = e−U0 + 1 − e−U0 f in Ωp .37) ∇g · ν = 0 on ∂Ωn ∩ ΓN . 0 τp τp0 ¡ ¢ −U0 ¡ ¢ 1 − e f u − e−U0 = in Ωp .Thus jp = − ∇w Cn in Ωn . w = e U0 on Γ. where f and g are the (unique) solutions of ∆f = f = 0 on Γ2 . (6. f = 1 on Γ. it holds ¡ U ¢ 0 e − 1 g w−1 ∆w = eU0 − 1 ∆g = = in Ωn . and ∆g = g = 0 on Γ1 . Indeed. and u = e−U0 on Γ2 . in Ωp . u − e−U0 τn0 in Ωp .35) and ∆w = −Cn div jp = w−1 τp0 ∆u = Cp e−U0 div jn = in Ωn . 122 . We claim that the solutions w and u of the above boundary-value problems can be written as ¡ ¢ ¡ ¢ w = 1 + eU0 − 1 g in Ωn . ∇w · ν = 0 on ∂Ωn ∩ ΓN u = 1 on Γ. jn = e U0 ∇u in Ωp Cp (6. ∇u · ν = 0 on ∂Ωp ∩ ΓN . (6.

Notice that also the total current is scaled by the factor δ 4 .23).2) ¡ ¢ I = I s e U0 − 1 . − Cn Cp Γ we obtain the scaled Shockley equation (see Figure 6. The current densities (6. Introducing the leakage current. The leakage current is positive. 123 . we get from e U0 e U0 − 1 ∇u = ∇f Cp Cp e U0 − 1 ∇w =− ∇g = − Cn Cn jn = jp in Ωp .38) I 6 - −Is U0 Figure 6.23) I=− Z Γ ¡ (jn + jp ) · ν ds = − e U0 −1 ¢ Z µ Γ ∇g ∇f − Cp Cn ¶ · ν ds. we use integration by parts and the differential equations for f to infer µ ¶ Z Z Z f2 1 f 1 −f ∆f + 0 ∇f · νds = ∇f · (−ν)ds + dx − τn Γ Cp Ωp C p Γ Cp (using f = 1 on Γ and the differential equation for f ) ¶ µ Z f2 1 2 dx = |∇f | + 0 τn Ωp C p (using integration by parts) > 0.35) are only known in Ωn or Ωp . therefore we calculate I on Γ. Assuming continuity of the normal components of jn in Ωp and jp in Ωn . respectively.We can now compute the total current (6. (6. in Ωn and from (6. Indeed.2: The Shockley equation for a pn-junction diode. ¶ Z µ ∇g ∇f Is := · ν ds.

for “small” applied voltages U0 .40) . (6. τp Γ Cn Ωn C n Therefore Is = Z Ωp 1 Cp µ 1 |∇f | + 0 f 2 τn 2 ¶ dx + Z Ωn 1 Cn µ 1 |∇g| + 0 g 2 τp 2 ¶ dx > 0. x ∈ Ω.20)-(6. Then V (0) = 0. equivalently. Taking the difference of the first two equations in (6. ½ U0 −1 : x ∈ (−1. and it is sufficient to solve I = nx − nVx . We study the high-injection case U0 À 1 for a simple one-dimensional symmetric diode modeled by the reduced problem λ = 0. 1) (6. 1) 2 We assume that recombination-generation effects are neglegible. I = −px − pVx . Then Jn = Jp =: I is constant.39) subject to the boundary conditions (see (6. 2 2 V (0) = 0. 0=n−p−1 in (0. This break-down effect is used in so-called Zener diodes. ¶ µ Z Z 1 1 2 1 2 dx = |∇g| + 0 g ∇g · ν ds.38) indeed holds for sufficiently small applied potentials but not for “large” values of |U0 |. U (x) = − x. V (−x) = −V (x). Experiments show that (6. We are looking for solutions that satisfy n(−x) = p(x).21)) 1 U0 V (1) = Vbi (1) + U (1) = arsinh 2 − . Similarly.Notice that −ν is the exterior unit normal to ∂Ωp . 1). 0) C(x) = . x ∈ Ω. n(1) = (1 + 1 + 4δ 4 ). There exists a threshold voltage Uth < 0 such that I(U0 ) → −∞ as U0 & Uth . 2δ 2 √ √ 1 1 p(1) = (−1 + 1 + 4δ 4 ). 1). Shockley’s equation is valid for “small” current densities or. 1 : x ∈ (0.39) gives 0 = (n + p)x − (n − p)Vx = (n + p)x − Vx and Vx = (n + p)x 124 in (0. For this we define Ω = (−1. Notice that the unscaled Shockley equation reads ¡ ¢ I = Is eU0 /UT − 1 .

Thus. The relation (6. For sufficiently large voltages we have Ohm’s law I → const. we can derive the Ohm law for U0 À 1. U0 Whereas the Zener effect is not modeled in our drift-diffusion system (see [34] for a more general system).41) This result means that the growth of the voltage-current characteristic slows down in high injection. 2 p 1 (−1 + 1 + 4δ 4 + 4I(1 − x)). equivalently. I ∼ U02 . = arsinh 2 − 2δ 2 At x = 0 we obtain p √ 1 U0 = arsinh 2 + 1 + 4δ 4 + 4I(1 − x) − 1 + 4δ 4 .39) give p 1 + 4δ 4 + 4I(1 − x) = (n + p)(x) = 2n(x) − 1. . Jn = U0α jn . 125 V = U0γ φ. p(x) = 2 n(x) = The electrostatic potential is computed from (6. Jp = U0β jp . 2 2δ If U0 → ∞ or. adding the first two equations in (6. and the boundary conditions at x = 1 and the last equation in (6. We conclude p 1 (1 + 1 + 4δ 4 + 4I(1 − x)).40) by integrating from x to 1: V (x) = V (1) + (n + p)(x) − (n + p)(1) √ U0 p 1 + 1 + 4δ 4 + 4I(1 − x) − 1 + 4δ 4 .39) is known as Mott’s law. 2 dx This equation can be integrated from x to 1: (n + p)2 (x) = (n + p)2 (1) + 4I(1 − x). (U0 → ∞). I → ∞. To see this. (6.39) yields 2I = −(n + p)Vx = − 1 d [(n + p)2 ]. we rescale the current densities and the potential.

when γ < 1. Similarly. which is not the right scaling. jn = −n∇φ. as U0 → ∞. we expect that the Mott law holds for “large” applied voltages and the Ohm law for “very large” applied voltages. This solution is useless. β. and we assume that the particle densities are of order O(1) when U0 → ∞. Hence γ = 1. jn = U0−α ∇n − U01−α n∇φ. We obtain (see (6. When γ > 1. jp = −p∇φ. Notice that φ solves the problem φ = 0 on Γ1 .where α. φ = 1 on Γ2 . Conditions on the size of the applied voltage which allow to distinguish the different regimes for “small”. since we evaluate n and p only on Γ1 and they are fixed by the boundary conditions. γ > 0. The scaled current densities are jp = −U0−β ∇p − U01−β p∇φ. φ = 0 in Ω. We remark that the assumption that n and p are of order O(1) as U0 → ∞ is not very realistic. we expect to obtain the same formula as above without this assumption. Whereas the Mott law I ∼ U02 holds for “large” U0 . φ = 0 on Γ1 . we have n∇φ = 0 which does not allow to compute jn . When α > 1. ∆φ = 0 in Ω. jp and φ are supposed to be of order O(1) as U0 → ∞. as U0 → ∞. φ → ∞ on Γ2 (U0 → ∞). When α < 1. On the other hand. ∇φ · ν = 0 on ΓN . The Poisson equation then becomes λ2 ∆φ = U0−γ (n − p − C) → 0 in Ω. 126 . we get jn = 0 in the limit which is useless. This can be confirmed by physical experiments. α = 1.20)) Z I 1 (U0 jn + U0 jp ) · ν ds = U0 U0 Γ1 Z = − (n + p)∇φ · ν ds Γ1 Z p 4 2 ∇φ · ν ds = − Cn + 4δ Γ1 = const. φ = U01−γ on Γ2 . Also jn . Therefore. we needed to perform the limit U0 → ∞ to derive the Ohm law I ∼ U0 . However. and does not depend on U0 . φ solves the Laplace equation with homogenous boundary conditions in the limit U0 → ∞ and therefore. “large” and “very large” applied bias. we conclude β = 1. do not follow from the above asymptotic analysis. Therefore. This yields. ∇φ · ν = 0 on ΓN . unfortunately.

let (for simplicity) nD0 = 2. > 0 for all i = 1. V (xi ) respectively. 2−c The discrete electron density ni should be positive for all i. Vi of n(xi ). If i is odd. Then the above difference equation has the explicit solution ni = (nD1 − nD0 ) ri − 1 + nD0 .42)-(6. h 2 h 1 (Jn.43) as a difference equation (2 − ci+1 )ni+1 + (ci − ci+1 − 4)ni + (2 + ci )ni−1 = 0. with r = 2+c . N. a standard finite-difference scheme is given by Jn. 1) with µ0n = 1 and R = 0 (see (6. rN − 1 i = 0.6. 1).42) i = 1. 21/N − 1 Then c > 2. nN = nD1 . ri +rN < 2 and ri + rN − 2 ri − 1 ni = N +1= < 0. . However. .x = 0 in (0. Setting ci := Vi − Vi−1 . Indeed. . N − 1. Jn. we can rewrite (6. Indeed. −21/N < r < −1 and 1 < r N < 2. . h (6. . . . . . . . We introduce the grid xi = ih. with the discretization (6. (6. r −1 rN − 1 127 . n(1) = nD1 .43) this may be not true. . n0 = nD0 . . . N even and let c>2 21/N + 1 .i−1/2 ) = 0.42)-(6. for “large” electric fields −∇V.i+1/2 − Jn.17)): Jn = nx − nVx . .4 Numerical discretization of the stationary equations The discretization of the drift-diffusion equations using standard methods may lead to unsatisfactory results. . n(0) = nD0 . N − 1. Suppose that the electric field is almost constant in Ω such that c := ci = const. . N. . In a simplified situation. with h > 0 and N = 1/h ∈ N.43) Then Jn. i = 0. Consider the one-dimensional stationary equations for the electron density in Ω = (0. the corresponding elliptic problem is convection-dominant. nD1 = 1. for given electrostatic potential. . i = 1.i+1/2 = ni+1 − ni ni+1 + ni Vi+1 − Vi − . then r i < 0.i+1/2 can be regarded as an approximation of J(xi+1/2 ) = J(xi + h/2). and it is well known that the numerical discretization of such problems requires special care. N and that the grid is such that c 6= 2. With the approximations ni . . we can see this directly from the equations.

3. xi+1 ) may require extremely many grid points and is very expensive and sometimes even impossible to guarantee.x = 0. . We illustrate the idea for the one-dimensional stationary equations Jn. V (0) = 0. i = 0. Jn = µn (nx − nVx ). n(1) = nD1 . Then eV zx = µn (nx − nVx ) = Jn and we have to discretize Jn.e.3). Particularly for multi-dimensional problems the restriction that the potential only varies weakly on each of the subintervals (xi .43) is therefore not practical. one has to choose the grid in such a way that c = Vi − Vi−1 < 2. ni < 0 holds for all odd indices i and ni > 0 for all even indices i. we expect large gradients for V. p(1) = pD1 . N − 1.42)-(6.44) Introduce grid points 0 = x0 < x1 < . The scheme (6.In fact. . 1) subject to the boundary conditions n(0) = nD0 . = hi−1 hi hi−1 hi−1 128 . Jp. Jp = −µp (px + pVx ). zx = Jn e−V in (0. In the following we consider only the equation for n since the treatment of the equation for p is analogous. One possibility to solve the drift-diffusion equations numerically accurately is to use the Scharfetter-Gummel discretization. We use central finite differences to discretize the Poisson equation: µ ¶ λ2 Vi+1 − Vi Vi − Vi−1 ni − pi − C(xi ) = − hi−1 hi hi−1 · µ ¶ ¸ 2 hi hi λ Vi+1 − 1 + Vi + Vi−1 . < xN = 1 with hi := xi+1 − xi . 2 λ Vxx = n − p − C in Ω = (0. . we have found that the potential can be written as · ¸ √ 1 2 4 (C + C + 4δ uw) V = ln in Ω 2δ 2 u for the reduced problem λ = 0. In Section 6. . . w solve the problem (6. . Vi − Vi−1 < 2). 1). Define the Slotboom variable z = µn ne−V (see Section 6. p(0) = pD0 . and u.x = 0. This means that if C is discontinuous in Ω. In order to avoid the oscillatory behaviour. V (1) = U0 .x = 0. The idea is to symmetrize first the current densities and then to discretize the equations.31). (6. we need to choose a very fine grid at least near the points where the field is “large” (i.28)-(6. To get a non-oscillating numerical scheme.

2 hi 2 hi The function Vi+1 − Vi 2 plays the role of an upwind factor. In order to understand the difference of the Scharfetter-Gummel discretization (6. We use the approximate potential in the last equation of (6. The last integral can be computed explicitely since Vh is piecewise linear: zi+1 − zi = Jn e−Vi ¢ ¡ hi 1 − e−(Vi+1 −Vi ) . Vi+1 − Vi This gives a definition for Jn (after transforming back to ni = zi eVi /µn ): Jn = µ n = ¡ −Vi+1 ¢ Vi+1 − Vi e Vi −Vi e n − e n i+1 i hi 1 − eVi −Vi+1 µn (B(Vi+1 − Vi )ni+1 − B(Vi − Vi+1 )ni ) . xi+1 ]. f (Vi+1 − Vi ) = (Vi+1 − Vi ) coth 129 . We define an approximate potential Vh as the linear interpolation of the Vi : Vh (x) = Vi + (x − xi ) Vi+1 − Vi . we rewrite (6. for slowly varying potentials |V i+1 − Vi | ¿ 1 we have f (x) = 1 as x → 0. hi x ∈ [xi . respectively.45) as ¶ µ ¶ ¸ ·µ 1 Vi+1 − Vi eVi −Vi+1 1 1 − Jn = µ n + ni+1 − ni hi 2 1 − eVi −Vi+1 1 − eVi −Vi+1 2 ni + ni+1 Vi+1 − Vi − µn 2 hi µ ¶ Vi+1 − Vi ni+1 − ni ni + ni+1 Vi+1 − Vi = µn (Vi+1 − Vi ) coth − µn . p(xi ).45) and the standard finite-difference scheme (6. zh.45) with the Bernoulli function B(x) = ex x . and Vi are approximations of n(xi ).42). xi+1 ) and use the fact that Jn is constant on Ω: Z xi+1 Z xi+1 e−Vh (x) dx. zh (xi ) = zi are approximations of z(xi ). hi (6.where ni . Indeed.x (x) dx = Jn zi+1 − zi = xi xi Here. integrate over (xi . −1 x ∈ R. pi .44). and V (xi ).

i ni + cn. for diffusion-dominated problems |Vi+1 − Vi | ¿ 1. 2 hi The current density for the holes is discretized analogously: ¶ µ Vi+1 − Vi pi+1 − pi pi+1 + pi Vi+1 − Vi Jp = −µp (Vi+1 − Vi ) coth − µp .i bn/p. hi−1 130 γi = − hi . hi−1 2 1 = hi and αi = 1. hi−1 .42). the upwind factor provides a correction such that the diffusion term µ ¶ Vi+1 − Vi ni+1 − ni ni+1 − ni (Vi+1 − Vi ) coth ∼ (Vi+1 − Vi ) 2 hi hi is of the same order as the convection term ni+1 + ni Vi+1 − Vi . where we have defined an/p. we obtain the standard discretization (6.i pi−1 = 0. αi Vi+1 + βi Vi + γi Vi−1 = λ−2 hi−1 hi (ni − pi − C(xi )). βi = −1 − hi .i pi + cp.i ni+1 + bn.whereas for large gradients |Vi+1 − Vi | À 1 it holds f (x) ∼ x as x → ±∞. 2 µ ¶ 1 1 f (Vi+1 − Vi ) ∓ (Vi+1 − Vi ) = − hi 2 ¶ µ 1 1 − f (Vi − Vi−1 ) ∓ (Vi − Vi−1 ) . 2 hi 2 hi We obtain three discrete nonlinear systems an. and for convection-dominated problems |Vi+1 − Vi | À 1. ap.i pi+1 + bp.i cn/p.i µ ¶ 1 f (Vi+1 − Vi ) ∓ (Vi+1 − Vi ) . Thus. hi−1 2 µ ¶ 1 1 = f (Vi − Vi−1 ) ± (Vi − Vi−1 ) .i ni−1 = 0.

74)-(5. εs ∆V = q(n(µ. T ) − div J1 = 0. T ) a relaxation term satisfying W (µ. TL the lattice temperature. by Z ∞p qµ/kB T n(µ. T = T D . q ∂t E(µ. 131 .76)) Z ∞ qµ/kB T Dij (µ.9) 0 The function γ is defined by |k|2 = γ(ε(|k|)). T the electron temperature.8) µ is the chemical potential. t > 0. W (µ. Z0 ∞ p E(µ. T ) − C(x)). T (·. ΓD is open in ∂Ω. (7. j = 1. T )(T − TL ) ≤ 0 for all µ ∈ R.75)) ¶ µ ¶ µ q∇V −1 qµ + D12 ∇ − D11 J1 = D11 ∇ . i. T > 0. 2.7 The Energy-Transport Equations In this chapter. T ) = e D(ε)e−ε/kB T εi+j−2 dε. on ΓN × (0.3) where the electron and energy current densities are given by (see (5.1) (7. (7. ΓD ∩ ΓN = ∅. T ) = 2πeqµ/kB T γ(ε)γ 0 (ε)e−ε/kB T ε dε. (7. T ) = 2πe γ(ε)γ 0 (ε)e−ε/kB T dε.6) (7. as derived in Section 5.5 (see Example 5. and we impose the following initial and boundary conditions µ(·. T ) − div J2 + ∇V · J1 = W (µ. We assume Maxwell-Boltzmann statistics and space-independent scattering rates. we analyze the energy-transport equations for spherically symmetric and strictly monotone energy bands ε(|k|) in R3 . We have assumed that ∂Ω = ΓD ∪ ΓN . ∞).4) kB T kB T kB T µ ¶ µ ¶ qµ −1 q∇V J2 = D21 ∇ . and ν is the exterior unit normal of ∂Ω.9): 1 ∂t n(µ. so that the diffusion matrices Dij can be written as (see (5. ∞).2) x ∈ Ω. 0) = µI . (7. and C(x) the doping profile. (7. (7.3) are considered in the bounded domain Ω ⊂ Rd (d ≥ 1). (7.7) 0 V is the electrostatic potential. V = V D J1 · ν = J2 · ν = ∇V · ν = 0 in Ω. T ).5) + D22 ∇ − D21 kB T kB T kB T the electron and energy density are defined. respectively. The equations (7. 0) = TI µ = µD . on ΓD × (0.1)-(7.

ρ1 (u) := n = 2πe Z0 ∞ p γ(ε)γ 0 (ε)eεu2 ε dε. 132 L22 = D22 − 2D21 qV + D11 (qV )2 . kB T u2 = − 1 kB T are called (primal) entropy variables. . and b2 (u) = E − qV n 1 J1 = L11 ∇w1 + L12 ∇w2 .1 The variables u1 = qµ . Moreover.7) in the sense that the lower-order terms −∇V · J 1 and −Di1 q∇V /kB T are absent in the new formulation.1 Symmetrization and entropy In this section we introduce a change of unknowns which symmetrizes the energytransport model (7.5) are formally equivalent to ∂t b1 (u) − div I1 = 0. w2 ). we define a socalled entropy functional which is non-increasing in time and which relates the old and the new variables. kB T w2 = − 1 = u2 kB T are called dual entropy variables. q = J2 − V J1 = L21 ∇w1 + L22 ∇w2 . Definition 7.5) can be written in a symmetric form. I1 = I2 The diffusion coefficients Lij are given by L11 = D11 . the variables w1 = q(µ − V ) = u1 + qV u2 . ρ2 (u) := E = 2πeu1 0 In the dual entropy variables.10) (7.7.1)-(7.1)-(7. εs ∆V = q(n − C(x)). In the entropy variables the electron and energy density can be formulated as Z ∞p u1 γ(ε)γ 0 (ε)eεu2 dε. the energy-transport model (7. u2 ) and w = (w1 . ∂t b2 (u) − div I2 = W − qn∂t V. L12 = L21 = D12 − D11 qV. (7.1)-(7.11) where b1 (u) = n. We set u = (u1 .2 The equations (7. Lemma 7.

Moreover, the new diffusion matrix L = L(µ, T ) = (Lij )2ij=1 ∈ R6×6 is symmetric
in the sense L12 = L21 and positive definite if the functions
∂ε
∂ε
∂ε
∂ε ∂ε ∂ε
,
,
, ε
, ε
, and ε
∂k1 ∂k2 ∂k3 ∂k1 ∂k2
∂k3

(7.12)

are linearly independent.
Proof. A simple computation gives, by (7.4)-(7.5),
D11 ∇u1 + D12 ∇u2 + D11 u2 q∇V
D11 ∇(u1 + u2 qV ) + (D12 − D11 qV )∇u2
L11 ∇w1 + L12 ∇w2 ,
D21 ∇u1 + D22 ∇u2 + D21 u2 q∇V − V J1
(D21 − D11 qV )∇(u1 + u2 qV ) + (D22 − 2D21 qV + D11 (qV )2 )∇u2
+ D11 qV ∇(u1 + u2 qV ) + qV (D21 − D11 qV )∇u2 − qV I1
= L21 ∇w1 + L22 ∇w2 ,

qI1 =
=
=
I2 =
=

since Proposition 5.8 implies D12 = D21 and hence L12 = L21 . This also proves
(7.10) and (7.11) since
∂t b2 (u) − div I2 = ∂t (E − qV n) − div (J2 − V J1 )
= W − ∇V · J1 − qn∂t V − qV ∂t n + ∇V · J1 + V div J1
= W − qn∂t V.
It remains to prove the positive definiteness of L. We compute
µ
¶µ
¶> µ

Id −qV Id
Id −qV Id
D11 D12
L=
.
0
Id
D21 D22
0
Id

(7.13)

Here, Id is the unit matrix in R3×3 . The assumptions on the linear independency
of (∂ε/∂ki , ε∂ε/∂ki )i ensure, by Proposition 5.8, that D is positive definite.
Thus, L is positive definite since the matrix
µ

Id −qV Id
0
Id
is invertible.

¤

The symmetrization property is related to the existence of an entropy functional. In fact, both properties are equivalent (see [20, 32] for details). Before we
introduce the entropy, we need to discuss the thermal equilibrium state defined
by J1 = J2 = 0. This implies
µ ¶
µ ¶
I1
w1
0=
= L∇
.
I2
w2
133

From now on we assume that the functions in (7.12) are linearly independent.
Then L is symmetric and positive definite, hence invertible, and the above equation yields
w1 = const. and w2 = const.
in Ω.
Therefore, T = const. and µ − V = const. in Ω. As V is only determined up to
an additive constant, we can choose this constant such that µ − V = 0 or w1 = 0
in Ω. Since T = TL on a part of the boundary, T = TL in Ω. By (7.8), this implies
W (µ, T ) = 0 in Ω for all µ. Then we obtain from (7.1), (7.2) that ∂t n = 0 and
∂t E = 0.
We notice that this and the assumption of vanishing total space charge on
the Dirichlet boundary part (i.e. n = C on ΓD ) determines the thermal state
uniquely. Indeed, from (7.6) or
Z ∞p
0
qµ/kB TL
n = Ne
with N = 2π
γ(ε)γ (ε)e−ε/kB TL dε > 0
0

in thermal equilibrium we obtain

ne−qµV /kB TL = N

⇐⇒

V =

n
k B TL
ln .
q
N

On the boundary ΓD it holds
V = UT ln

n
C(x)
= UT ln
,
N
N

where UT = kB TL /q and thus, the thermal equilibrium state (µe , Te , Ve ) is the
unique solution of
εs ∆Ve = q(N eVe /UT − C(x)) in Ω,
C(x)
on ΓD ,
∇Ve · ν = 0 on ΓN
Ve = UT ln
N

(7.14)
(7.15)

and µe = Ve , Te = LL in Ω.
The entropy density is now defined by
η(u) = ρ(u) · (u − ue ) − χ(u) + χ(ue ),
where
ρ(u) =

³n´
E

,

ue =

µ

ue1
ue2

=

µ

qµe /kB TL
−1/kB TL

and χ: R2 → R is a function satisfying χ0 (u) = ρ(u). More precisely, −η is the
physical entropy density relative to the thermal equilibrium state ue . The entropy
is the integral over the entropy density:
Z
S0 (t) =
η(x, t) dx.

134

Example 7.3 (Parabolic band approximation)
Under the assumptions of Example 5.10 we can express the energy density in
terms of n and T. Since, by Example 5.10,
n = Nc (kB T )3/2 eqµ/kB T ,

3
E = kB T n,
2

where Nc = 2(2πm∗ /~2 )3/2 , we have
u1 = ln

n
3
− ln(kB T ).
Nc 2

The equilibrium entropy variables are
ue1 = ln

ne
3
− ln(kB TL ),
Nc 2

ue2 = −

1
,
k B TL

where
ne = Nc (kB TL )3/2 eqµe /kB TL
and µe = Ve is the (unique) solution of (7.14)-(7.15). A simple computation
verifies that χ(u) = n. Therefore

¶ µ
µ
ln(n/ne ) − 32 ln(T /TL )
n
− n + ne
·
η =
3
k Tn
(T − TL )/kB TL T
2 B
µ

n
3 nT
3
T
5
= n ln
+
− ln
− n + ne .
ne 2 T L
2 TL
2
Notice that the entropy vanishes in thermal equilibrium:
¯
η ¯n=ne , T =T = 0.
L

The free energy of the energy-transport system is the sum of the entropy and
the electric energy:

Z µ
1
2
|∇(V − Ve )| (t) dx.
S(t) =
η(u) +
2εs TL

Sometimes, also the function S(t) is called entropy. It satisfies the so-called
entropy inequality:
Proposition 7.4 Assume that the boundary data is in thermal equilibrium, i.e.
µD = µ e ,

TD = TL ,

VD = Ve

on ΓD × (0, ∞),

that (7.8) holds and that the functions in (7.12) are linearly independent. Then
Z tZ
S(t) +
(∇w)> L(∇w) dx dt ≤ S(0).
0

135

The entropy inequality shows that the entropy is non-increasing. The arguments are made rigorous in [19]. However. This is also an advantage from a numerical point of view. Indeed. ¸ Z · 1 ∂t ∇V · ∇(V − Ve ) dx ∂t S = ∂t n(u1 − ue1 ) + ∂t E(u2 − ue2 ) + εs T L Ω Z = [∂t n(u1 + qV u2 − (ue1 + qVe ue2 )) + ∂t (E − qV n)(u2 − ee2 ) Ω ¸ 1 − ∂t nq(V u2 − Ve ue2 ) + q∂t (V n)(u2 − ue2 ) − ∂t n(V − Ve ) dx TL Z = [div I1 (w1 − we1 ) + div I2 (w2 − we2 ) + W (u2 − ue2 ) Ω − qn∂t V (u2 − ue2 ) − q∂t n((V − Ve )u2 + Ve (u2 − ue2 )) + qn∂t V (u2 − ue2 ) + q∂t nV (u2 − ue2 ) + q∂t n(V − Ve )ue2 ] dx (using (7. positive definite. Hence the above integral which is called entropy dissipation term is nonnegative. Ω Integrating over (0. We compute the time derivative of S(t).11)) ¸ Z · T − TL = −I1 · ∇w1 − I2 · ∇w2 + W dx kB T T L Ω (since we1 = 0.) Z ≤ − (∇w)> L(∇w) dx. 7. Under suitable assumptions on L. computations have to be understood in a formal way.2 ¤ A drift-diffusion formulation In the previous section we have derived a formulation of the energy-transport model using the dual entropy variables w1 and w2 . As we have not specified our notation of solution. ρ(u) and W it is possible to show that S(t) converges exponentially fast to zero as t → ∞ [19]. we2 = const. Since χ0 (u) = ρ(u) and therefore ∂t η(u) = ∂t ρ(u) · (u − ue ) − ρ(u) · ∂t u − χ0 (u) · ∂t u = ∂t ρ(u) · (u − ue ). The advantage of this formulation is that first-order terms like −∇V · J1 vanish. Proof. the use of the Newton method has the 136 . the symmetric operator −div (L∇w) can be discretized using standard methods and the discrete nonlinear system can be solved via the Newton method. we obtain.The assumptions of the proposition imply that L is symmetric. t) gives the result. by integrating by parts.10) and (7.

the (g1 .4). we turn back to the definition of the particle current density J1 and energy current density J2 of Section 5. µ. respectively) only depends on second-order derivatives of g1 (of g2 ) and not also of g2 (of g1 ). g2 . 29]). when changing the energy band) and computationally quite costly.disadvantage that the Jacobian of a (2 × 2)-matrix has to be computed which makes the system less flexible (for instance. we have to ensure that the variables T . g2 )-formulation contains first-order terms like −∇V · J1 but they can be handled numerically (see [21. n and E can be determined uniquely from g1 . 137 . In this section we show that the energy-transport model can be formulated as a drift-diffusion system which allows for the use of the numerical methods developed for the classical drift-diffusion model. i = 1. This will be proved in the following. One way to overcome this disadvantage is to look for another formulation of the system which allows for a decoupling of the equations like in the drift-diffusion model (see Section 6. Notice that the equation for n in the (w1 . w2 )-formulation contains second-order derivatives of w1 and w2 . D(ε)F (ε)ε dε. Moreover. The temperature can be computed from the nonlinear equation R∞ D(ε)e−ε/kB T ε dε g2 0 R = ∞ =: f (kB T ). kB T kB T In this formulation the energy-transport model simplifies since it is no longer strongly nonlinear in the sense that the equation for n (for E. 2. J2 = ∇g2 − g2 .5: ¶ µ Z ∂F εi−1 dε. g1 D(ε)e−ε/kB T dε 0 J1 = ∇g1 − The following lemma states under which assumptions the function f can be inverted. q∇V q∇V g1 . Then ∂F/∂ε = (−1/kB T )F and Z Z q∇x V i−1 Ji = ∇x D(ε)F (ε)ε dε − D(ε)F (ε)εi−1 dε. k T B R R Setting g1 = D11 = g2 = D12 = we obtain Z ZR R D(ε)F (ε) dε. Clearly. Ji = D(ε) ∇x F + q∇x V ∂ε R where the diffusion matrix is assumed to be independent of x and F is given by the Maxwell-Boltzmann statistics: F (ε) = eεu2 +u1 with u1 = qµ/kB T and u2 = −1/kB T. For this.

= D(ε)e−ε/kB T ε2 dε = 2 ∂(kB T ) (kB T ) 0 (kB T )2 and g1 = D11 .5 Assume that the functions (7. ¶ using (7. n = eqµ/kB T Q0 (kB T ). Proof. We still have to derive formulas for n. g2 = D12 . Z ∞0 Pi (kB T ) = D(ε)e−ε/kB T εi dε. ¤ The above lemma shows that for given g1 and g2 . Notice that the value g1 = 0 is not possible since this would imply 2 D11 = 0 and det D = −D12 ≤ 0—contradiction. Since Z ∞ ∂g1 1 D12 . i = 0. E and µ as functions of g1 and g2 . g2 ) = f −1 (g2 /g1 ) is well defined. = D(ε)e−ε/kB T ε dε = 2 ∂(kB T ) (kB T ) 0 (kB T )2 Z ∞ ∂g2 1 D22 .13) and Proposition 5. we assume spherically symmetric stricty monotone energy bands.8(3).12) are linearly independent.6)-(7. E = eqµ/kB T Q1 (kB T ) g1 = eqµ/kB T P0 (kB T ). by (7. and 138 . i = 0. Then f 0 (kB T ) = det L >0 (kB T g1 )2 ∀ T > 0. From now on. the temperature kB T (g1 . g2 = eqµ/kB T P1 (kB T ). 1. For notational convenience we set Z ∞p 0 Qi (kB T ) = 2π γ(ε)γ (ε)e−ε/kB T εi dε. 0 Then. we obtain 1 f (kB T ) = 2 g1 0 = = = > µ ∂g1 ∂g2 − g2 g1 ∂(kB T ) ∂(kB T ) 1 2 (D11 D22 − D12 ) (kB T g1 )2 det D (kB T g1 )2 det L (kB T g1 )2 0. 1.Lemma 7.7).

g2 ) Advantages Disadvantages thermodynamical vari. q∇V g1 . q g1 µ(g1 . g2 )). g2 ) − div J2 = −∇V · J1 + W (µ(g1 . g2 P1 (kB T ) we can compute. g2 ) − div J1 = 0. u2 ) dual entropy variables (w1 . g2 )) The chemical potential µ can be expressed in terms of g1 . g2 )) . Formulation (primal) entropy variables (u1 . T ). g2 )) . g2 ) = g1 Q0 (kB T (g1 .drift terms. and in the variables (g1 . g2 ) q g1 Q0 (kB T ) kB T (g1 . the formulation in the dual entropy variables (w1 . g2 ). Table 7. g2 . g2 ).1: Comparison of different formulations of the energy-transport model. P1 (kB T (g1 . 139 .1 summarizes the advantages and disadvantages of these formulations. J1 = ∇g1 − kB T (g1 . g1 P0 (kB T ) E Q1 (kB T ) = . u2 ) (or. no drift terms drift terms diagonal diffusion matrix Figure 7. full diffusion ables matrix thermodynamical vari. g2 )-formulation: 1 ∂t n(g1 . g2 ) = Thus we can summarize the energy -transport model in the (g1 . T (g1 . for given g1 . g2 ) P0 (kB T (g1 . g2 )) E = g2 Q1 (kB T (g1 . g2 ) εs ∆V = q(n(g1 . w2 ) variables (g1 .Observing the relations n Q0 (kB T ) = . q ∂t E(g1 . We have derived three different formulations of the energy-transport equations: the formulation in the (primal) entropy variables (u1 . g2 by using the expression n = exp(qµ/kB T )Q0 (kB T ): kB T Q0 (kB T )P0 (kB T ) kB T Q0 (kB T ) ln = ln q n(g1 . kB T (g1 . µ.full diffusion matrix ables. g2 )) = ln . P0 (kB T (g1 . w2 ). n(g1 . g2 ) q∇V J2 = ∇g2 − g2 . g2 ) − C(x)). equivalently.

2m∗ k ∈ Rd .4 0. ~/2m ∗ = 1. the diffusion matrices Dij (µ.3 0. ~ 140 .1 0 −1 −0.8 0.2 0. The function γ defined by |k|2 = γ(ε(|k|)) reads as follows: 2m∗ γ(ε) = 2 ε(1 + αε). We impose the following hypotheses (see [21]): • The energy-band diagram is given by ε(1 + αε) = ~2 |k|2 .2: Illustration of the energy band ε(|k|) in the parabolic case (broken line) and the non-parabolic case (solid line) with parameters α = 0.25. T ) in the case of Kane’s nonparabolic band approximation [31]. ε ≥ 0. • The relaxation time is given as in Example 5. β > −2. 1 0.9 0.5): · µ ¶¸ Z ∞ ∂ (qµ−ε)/kB T ∂ (qµ−ε)/kB T A(ε) e + k B TL e ε dε. α > 0.6 0. W (µ.7 ε(|k|) 0.2. The difference to parabolic bands is shown in Figure 7.5 1 Figure 7. T ) = ∂ε ∂ε 0 where A(ε) = φ(ε)N (ε)2 . T ) and the relaxation term W (µ.5 by τ (ε) = 1 .5 0 |k| 0.7. • The relaxation term is given by the Fokker-Planck approximation (see Section 5. T ).5 0. The parameter α is called non-parabolicity parameter. T ). the energy density E(µ.3 A non-parabolic band approximation We compute the electron density n(µ. φ(ε)N (ε) where we choose φ(ε) = φ0 εβ with φ0 > 0.

p Recall that the density of states is given by N (ε) = 2π γ(ε)γ 0 (ε). = q1.7) and (7. Direct computations yield (see the definitions (7.2 (αkB T ) where 2q pi+j (αkB T ) = 3m∗ φ0 Z ∞ 0 1 + αkB T u ui+j−β−1 du. (1 + 2αkB T u)2 141 . and E = 2πe qµ/kB T µ 2m∗ ~2 ¶3/2 Z ∞ √ 1 + αε (1 + 2αε)ε3/2 e−ε/kB T dε 0 5/2 qµ/kB T = q3/2 (αkB T )(kB T ) e q3/2 (αkB T ) = kB T n.6).9)) n = 2πe qµ/kB T µ µ 2m∗ ~2 ∗ ¶3/2 Z ¶3/2 ∞ 0 p ε(1 + αε) (1 + 2αε)e−ε/kB T dε 2m (kB T )3/2 = 2πeqµ/kB T ~2 Z ∞p × 1 + αkB T u (1 + 2αkB T u)u1/2 e−u du 0 = q1/2 (αkB T )(kB T )3/2 eqµ/kB T . E. (7. D and W.9 (identifying Dij and Dij · Id) Z 4q qµ/kB T ∞ γ(ε)εi+j−2 −ε/kB T Dij = e e dε 3~2 φ(ε)γ 0 (ε)2 0 Z 4q ~2 qµ/kB T ∞ 1 + αε = e εi+j−β−1 e−ε/kB T dε 2 3~2 2m∗ φ0 (1 + 2αε) 0 qµ/kB T i+j−β = e (kB T ) pi+j (αkB T ) pi+j (αkB T ) (kB T )i+j−β−3/2 n. q1/2 (αkB T ) where qβ (αkB T ) = 2π µ 2m∗ ~2 ¶3/2 Z ∞ 0 p 1 + αkB T u (1 + 2αkB T u)uβ e−u du. For the computation of Dij we start from the formula (5. With the above hypotheses we are able to compute n.79) derived in Example 5.

τ (T ) where Γ denotes the Gamma function defined by Z ∞ us−1 e−u du. 142 . using the results of Example 5.Finally. we calculate the relaxation term. µ ∗ ¶3 µ ¶Z ∞ TL 2m 0 qµ/kB T 2 β 1 − e W = −4π φ0 ε γ(ε)γ (ε)2 e−ε/kB T dε ~2 T 0 ¶ µ µ ∗ ¶3 TL 2m (kB T )β+2 = −4π 2 φ0 eqµ/kB T 1 − 2 ~ T Z ∞ (1 + αkB T u)(1 + 2αkB T u)2 u1+β e−u du × 0 µ ∗ ¶3 2m 2 = −4π φ0 eqµ/kB T (kB T )β+1 kB (T − TL )[Γ(β + 2) 2 ~ + 5αkB T Γ(β + 3) + 8(αkB T )2 Γ(β + 4) + 4(αkB T )3 Γ(β + 5)] kB (T − TL )n = − . E. s > 0.11.10 and 5. 1 = 2πφ0 τ (T ) In the parabolic band case α = 0 and the Chen model β = 1/2 we recover the expressions for n.11. Γ(s) = 0 and τ (T ) is a temperature-dependent relaxation time: µ 2m∗ ~2 ¶3/2 (kB T )β−1/2 [Γ(β + 2) + 5αkB T Γ(β + 3) q1/2 (αkB T ) ¤ + 8(αkB T )2 Γ(β + 4) + 4(αkB T )3 Γ(β + 5) . D and W from Examples 5.

Jk = − ~q Im(ψ k ∇ψk ). respectively.2) i~∂t ψk = − The electron density nk and the electron current density Jk of the k-th single state are given by nk = |ψk |2 . t) i~∂t ψ = − ~2 ∆ψ − qV ψ. t > 0. ~q Im(ψ∇ψ) m are the electron density and electron current density. P The occupation probabilities satisfy ∞ k=0 λk = 1.1 From Kinetic to Quantum Hydrodynamic Models The quantum hydrodynamic equations: first derivation In Chapter 1 we have sketched the (formal) equivalence of the single-electron Schr¨odinger equation with electrostatic potential V = V (x.k (x).8 8. We write the initial datum of the k-th state in the form √ ψI.k = nI.1). A mixed quantum mechanical state consists of a sequence of single states with occupation probabilities λk ≥ 0 (k ∈ N) for the k-th state described by the Schr¨odinger equations ~2 ∆ψk − qV ψk . m For the fluiddynamical formulation we use the Madelung transform √ ψk = nk exp(imSk /~). 143 (8.1) 2m ψk (x. 2m x ∈ Rd . 0) = ψI. In this section we consider an electron ensemble which is represented by a mixed state (see Section 4. J =− x ∈ Rd . (8. x ∈ Rd . and the zero-temperature quantum hydrodynamic equations 1 ∂t n − div J = 0. q µ √ ¶ µ ¶ 2 2 ∆ n J ⊗J 1 ~q q n∇ √ ∂t J − div = 0. x ∈ Rd . (8.3) .k /~). t > 0. t > 0.k exp(imSI. where n = |ψ|2 . + n∇V + 2 q n m 2m n √ via the Madelung transform ψ = n exp(imS/~).

. div q nk the above equation can be written as ¶ µ µ √ ¶ ∆ nk 1 q2 ~2 q Jk ⊗ J k ∂t Jk − div + nk ∇V + n ∇ = 0. (8. Jk ⊗ Jk is a tensor (or matrix) with components Jk. q (8. ∂t S k = √ 2 2m nk 2 m In order to find an evolution equation for Jk = −qnk ∇Sk . With this transform the current density now reads Jk = −qnk ∇Sk . j = 1. . . √ k q nk 2 2m2 nk (8.4) We wish to find evolution equations for nk and Jk .5) reads √ q ~ 2 ∆ nk 1 − |∇Sk |2 + V.Clearly. . using (8.6) The real part of (8. we take the gradient of the above equation and multiply the resulting equation by −qnk : µ √ ¶ ∆ nk ~2 q q2 q −qnk ∂t ∇Sk = − 2 nk ∇ √ + nk ∇|∇Sk |2 − nk ∇V.4). (8. we have to assume that nk > 0 for all k ≥ 0.j for i. Setting (8. 144 . 2m nk 2 m Since −qnk ∂t ∇Sk = ∂t Jk + q∂t nk ∇Sk = ∂t Jk + (div Jk )∇Sk and q nk ∇|∇Sk |2 = qdiv (nk ∇Sk ⊗ ∇Sk ) − qdiv (nk ∇Sk )∇Sk 2 ¶ µ 1 Jk ⊗ J k = + (div Jk )∇Sk .3) into (8.i Jk. µ √ √ ~2 2im √ m2 √ i~ ∂t nk ∆ nk + ∇ nk · ∇Sk − 2 nk |∇Sk |2 √ − m n k ∂t S k = − 2 nk 2m ~ ~ ¶ √ im √ + nk ∆Sk − qV nk . after division of exp(imSk /~). 1 ∂t nk − div Jk = 0.1) gives. d.5) ~ The imaginary part of this equation is √ √ ∂t nk = −2 nk ∇ nk · ∇Sk − nk ∆Sk = −div (nk ∇Sk ) or.7) Here.

Multiplication of (8. we introduce the “current” velocities uc = − J .k = − Jk qnk and the “osmotic” velocities ~ ~ ∇ log n.k ⊗ uc. q n 145 .8) 2 2m k=0 nk In order to rewrite the second and fourth term on the left-hand side of this equation.The total carrier density n and current density J of the mixed state are given by n= ∞ X λ k nk . qn uc.6) and (8.7) by λk and summation over k yields 1 ∂t n − div J = 0 q and ∞ 1X λk div ∂t J − q k=0 µ Jk ⊗ J k nk ¶ µ √ ¶ ∞ ∆ nk ~2 q X λ k nk ∇ √ + qn∇V + = 0. uos. uos = 2m 2m The notion “osmotic” comes from the fact that ~2 q Pk = nk (∇ ⊗ ∇) log nk 4m2 can be interpreted as a non-diagonal pressure tensor since µ √ ¶ ∆ nk ~2 q n ∇ = div Pk .7).k − uc ) ⊗ (uc. (8. we will derive evolution equations for n and J from (8. k=0 k=0 In the following.k − uc ) + 2 = −q q n k=0 µ ¶ 1 J ⊗J + div q n µ ¶ 1 J ⊗J = − div − div (nθc ).k ) λk div (nk (uc.k = ∇ log nk .6) and (8. J= ∞ X λ k Jk .k − uc ) ⊗ (uc. √ k 2m2 nk Then ∞ 1X λk div − q k=0 = −q ∞ X k=0 µ Jk ⊗ J k nk ¶ = −q ∞ X k=0 div (λk nk uc.k ⊗ uc ) +qdiv (nu ⊗ u) µ ¶ ∞ X 2λk Jk ⊗ J div λk nk (uc.k − uc ) + 2nk uc.

2). and as in classical fluid dynamics. Hence. µ √ ¶ ∞ ∆ nk ~2 q X λ n ∇ √ k k 2m2 k=0 nk · ¸ ∞ ∇nk ⊗ ∇nk ~2 q X λk div (∇ ⊗ ∇)nk − = 4m2 k=0 nk · ∞ ∇n ⊗ ∇n ~2 q X λk div (∇ ⊗ ∇)nk + nk = 2 4m k=0 n2 µ ¶ µ ¶ ¸ ∇nk ∇n ∇n ⊗ ∇nk ∇nk ∇n − nk ⊗ −2 − − nk n nk n n ¶ µ 2 ~q ∇n ⊗ ∇n − div (nθos ) = div (∇ ⊗ ∇)n − 2 4m n µ √ ¶ ~2 q ∆ n √ = n∇ − div (nθos ). the following condition has been used: The temperature is a scalar (times the identity matrix). The temperature tensor cannot be expressed in terms of n and J without further assumptions. n∇ q n 2m2 n (8.8) becomes ¶ µ µ √ ¶ ~2 q 1 J ⊗J ∆ n √ ∂t J − div − div (nθ) + qn∇V + = 0. Equation (8.k − uc ) ⊗ (uc.k − uc ) n is called the current temperature.k − uos ) ⊗ (uos.9) where θ = θc + θos is called temperature tensor. the momentum equation (8. θ = T · Id. we need a closure condition to obtain a closed set of equations (similarly as in Section 4.9) and the mass conservation equation 1 ∂t n − div J = 0 q are referred to as the quantum hydrodynamic equations. 2m2 n where θos = q ∞ X k=0 λk nk (uos.k − uos ) n is termed osmotic temperature. In the literature. and the temperature scalar T satisfies either 146 . Furthermore.where θc = q ∞ X λk k=0 nk (uc.

0) = wI (x. Notice that we have implicitely assumed a parabolic band approximation. t) = η. 147 . The physical parameters are the reduced Planck constant ~ = h/2π. k).2 The quantum hydrodynamic equations: second derivation In this section. k ∈ Rd . The operator θ[V ] is defined in the sense of pseudo-differential operators [42] as · ³ Z Z ´ ³ ´¸ i ~ m ~ (θ[V ]w)(x. where T0 > 0 and α > 1 are constants (the so-called isentropic case). t V x+ (2π)d Rd Rd ~ 2m 2m 0 × w(x. t) is the Wigner distribution function depending on the space variable x.• T = T0 .25). w(x.10) models the interaction of the electrons with the phonons of the crystal lattice. t) is the electrostatic potential.10)-(8. the effective mass of the electrons m. where V (x. k. with α = 1 in the isothermal case and α > 1 in the isentropic case. k · ∇x w + θ[V ]w = divk (kw) + m ~ τ τ ~2 x. the wave vector k and the time t. or • T = T (n) = T0 nα−1 depends on the carrier density.11) where d ≥ 1 is the space dimension and w(x.11) has been shown in [7]. k. (8. t > 0. k. t)e−i(k−k )·η dk 0 dη. In these cases the (classical) pressure P = nθ becomes P (n) = T0 nα · Id and div P = div (T0 nα ). the elementary charge q. We proceed similarly as in [24]. The right-hand side of (8. k. (4. We start with a Wigner-Boltzmann equation of the form (see (4. The existence and uniqueness of local-in-time (so-called mild) solutions to the whole-space problem (8. and the momentum relaxation time τ whose inverse is a measure of the strength of the coupling between the electrons and phonons.10) (8. Existence of global-intime solutions of the one-dimensional problem with periodic boundary conditions has been proved in [5]. the lattice temperature T0 .26)) ∂t w + q 1 k B T0 m ~ ∆k w. t − V x − η. 8. k ∈ Rd . the quantum hydrodynamic equations are derived as a set of nonlinear conservation laws by a moment expansion of a Wigner-Boltzmann equation and an expansion of the thermal equilibrium Wigner distribution function up to order O(~2 ). x. where T0 > 0 is a constant (the so-called isothermal case).

k. (8. Integrating the last equation over Rd with respect to k gives the formula Z Z 1 ˆ ˆ η. where εs denotes the permittivity of the material. k. k.10) over Rd with respect to k. t) dk. t) = φ(x. hkj k` i = Rd with 1 ≤ j. η. t)e−ik·η dη. t) = φ(x. Rd Z w(x. φ(x.1 observing that in the parabolic band approximation.12) n(x. t)eik·η dk (2π)d/2 Rd with inverse 1 φ(x. t)kj k` dk. 0.13) (2π)d Rd Rd 148 . φ(x. k. k. For the evaluation of the integral on the left-hand side we recall the Fourier transform Z 1 ˆ φ(x. t) = (2π)d/2 Z Rd ˆ η. Integrating (8. hkj i = d ZR w(x. t) dk and J(x. Usually. t) = − w(x. the electrostatic potential is self-consistently produced by the electrons moving in the semiconductor crystal with fixed charged background ions of density C(x): div(εs ∇V ) = q(n − C(x)). x ∈ Rd . k. The first moments are defined by Z h1i = n = w(x. we obtain Z Z ³ ´ ~ k B T0 m 1 q ∂t h1i + divx hki + divk (kw) + θ[V ]w dk = ∆ w dk k m ~ Rd τ Rd τ ~2 = 0. t)k dk. In order to derive macroscopic equations from (8. t) = m Rd Rd These formulas follow from Section 3.10) we apply a moment method.The particle density n and current density J are related to the Wigner function by the formulas Z Z q~ w(x. k. ` ≤ d. (8. the Brillouin zone is extended to Rd and the mean velocity equals v(k) = ~k/m. t)e−ik·η dη dk. t)kj dk.

ˆ η. t (2π)d/2 ~ Rd Rd 2m 2m ∂ −ik·η e dη dk × w(x. ˆ 0. ˆ 0. t) − V x − η. t − V x − η. t − V x − η. t − (2π) (x. t)i ∂ηj · ³ ´ ³ ´¸ ~ ~ d/2 m ∂ V x+ = −(2π) η.With this expression we get · ³ Z Z Z ´ ³ ´¸ i m ~ ~ θ[V ]w dk = η. t) ~ 2m 2m η=0 ∂ηj Z ∂V = − (x. k. t ~ 2m 2m η=0 = 0. 1 divx J = 0. t w(x.10) with kj and integrate over Rd with respect to k. t − V x − η.14) q This equation expresses the conservation of mass. 0. t) w(x. ˆ η. t − V x − η. with (8. Now we multiply (8.13). = − ∂xj 149 .12). Z θ[V ]wkj dk Rd Z Z · ³ ´ ³ ´¸ ~ im ~ V x+ = η. t) ~ ∂ηj 2m 2m η=0 · ³ ´¸ ~ ~ ∂w ˆ d/2 m V (x + η. t) dk ∂xj Rd ∂V h1i. t V x+ (2π)d/2 Rd Rd ~ 2m 2m Rd × w(x. t)e−ik·η dη dk · ³ ´ ³ ´¸ ~ ~ d/2 m = i(2π) V x+ w(x. (8. t) η. using integration by parts and (8. and therefore ∂t h1i + ~ divx hki = 0 m or. Since Z ³ ´ k B T0 m ∆ w kj dk divk (kw) + k τ ~2 Rd Z ³ ´ k B T0 m = − (∇ k ) · (∇ w) dk (k · ∇k kj )w + k j k τ ~2 Rd Z ³ kB T0 m ∂w ´ = − kj w + dk τ ~2 ∂kj Rd = −hkj i ∂t n − and.

18) Rd This implies n = h1i and J = −qnu. we x. R ZR Z √ 2 2 4 −x /2 xe dx = 3 e−x /2 x2 dx = 3 2π. We now derive an O(~2 ) approximation for n. ~ where u(x. ~ ~ Rd Z ³ ´³ ´ m m ~2 hkj k` i = ~2 ηj + uj η` + u` we (x. k − u(x. t) exp − 1 + ~2 where we recall that v(k) = ~k/m. The form (8. t . k − u(x. t) dη = nuj . m `=1 ∂x` m ∂xj τ (8. vj (k)v` (k) 24m(kB T )3 24(kB T )3 j. η.14) and (8.15) The system (8. The symmetry of we with respect to k implies that the odd order moments of we vanish. t) dη.16) is derived from an O(~ 2 ) approximation of the thermal equilibrium density first given by Wigner [43].16) q ∆x V (8. t) dη. η. η. t). Since Z Z √ 2 2 −x2 /2 xe dx = e−x /2 · 1 dx = 2π.15) has to be closed by expressing the term hkj k` i in terms of the primal variables n and J.17) 8m(kB T )2 ) # d 2 2 X q q2 ∂ V |∇x V |2 − + + O(~4 ) . The electron temperature T = T0 is here assumed to be constant (see the following section for non-constant temperature). t) = we x. t) µ qV ~ |k|2 + 2mkB T kB T 2 ¶· ½ (8. t dk = h1i = ~ Rd Rd Z ³ m ´ m hkj i = ηj + uj we (x.this yields d ~ X ∂ q ∂V 1 ∂t hkj i + hkj k` i − h1i = − hkj i m `=1 ∂x` ~ ∂xj τ or d q~2 X ∂ q 2 ∂V Jj ∂t J j − 2 hkj k` i + n=− . Therefore Z Z ´ ³ m we (x. t) is some group velocity and we (x.`=1 ∂xj ∂x` = A(x. As in the case of classical kinetic theory (see Chapter 5). (8. t) dη ~ ~ Rd Z = m2 nuj u` + ~2 ηj η` we (x. R R 150 . k. k. t). we achieve the closure by assuming that the Wigner function w is close to a wave vector displaced equilibrium density such that ³ ´ m w(x. η.

m. η. `. 24kB T m. t) dη ·³ ´ q~2 q 2 ~2 qV /kB T 2 = Ce mkB T + ∆x V + |∇ V | δj` x 8kB T 24(kB T )2 # d q~2 X ∂ 2 V − α(j. n) + O(~4 ).we obtain Z Z −~2 |η|2 /2mkB T d/2 −d e dη = (mkB T ) ~ Rd Rd e−|z| 2 /2 dz = (2πmkB T )d/2 ~−d and Z Rd ηj η` e −~2 |η|2 /2mkB T dη = (mkB T ) ~ (mkB T ~ ) d/2 −d −2 Z Rd zj z` e−|z| 2 /2 dz = (2πmkB T )d/2 mkB T ~−d−2 δj` . t)(2πmkB T )d/2 ~−d .18). ηj η` we (x. 12m(kB T )2 24m(kB T )3 In order to compute the last integral in (8. Z n = we (x. `. `. with C = A(x. j=`=m=n j = ` 6= m = n j = m 6= ` = n j = n 6= ` = m else. we have to evaluate Z Z 2 −~2 |η|/2mkB T d/2+2 −d−4 zj z` zm zn e−|z| /2 dz ηj η` ηm ηn e dη = (mkB T ) ~ Rd = (mkB T ) where  3 :      1 : 1 : α(j. m.`=1 ∂xj ∂x` µ ¶ q~2 q 2 ~2 qV /kB T 2 1+ = Ce ∆x V + |∇x V | + O(~4 ). m. n) = (2π)d/2    1 :   0 : This yields ~ 2 Z ~ d/2+2 −d−4 Rd α(j.n=1 ∂xm ∂xn Rd 151 .19) − δj` + O(~4 ) 24m2 (kB T )3 ~2 j. t) dη Rd µ q 2 ~2 q~2 qV /kB T ∆x V + |∇x V |2 1+ = Ce 2 3 8m(kB T ) 24m(kB T ) ! d q 2 ~4 mkB T X ∂ 2 V (8. η. n). and hence.

n=1 Hence ·³ Z 2 qV /kB T ~ ηj η` we (x.e. ¡ ¢ ∂ 2 log n ∂2 ³ qV ´ d/2 = log A(2πmkB T ) + + O(~2 ).A simple computation shows that d X ∂2V ∂2V α(j.22) The potential V is usually the sum of the electrostatic potential and an external potential modeling heterostructures (i. From Taylor’s formula log(x + ε) = log x + x/ε + O(ε2 ) for x.21) into (8. t) is slowly varying with respect to x such that we can approximate ∂ 2 log n ∂2V q = + O(~2 ). ε > 0 we obtain from (8. η. sandwiches of different materials). ∂xm ∂xn ∂xj ∂x` m.21) (with a slight abuse of notation) log n = log(eqV /kB T + O(~2 )) + log C = log eqV /kB T + log C + O(~2 ) and therefore. we wish to substitute the derivative ∂ 2 V /∂xj ∂x` by an expression which only depends on n and its derivatives. `. 12kB T ∂xj x` (8. |∇x V | δj` − + 24(kB T )2 12kB T ∂xj ∂x` Rd We substitute (see (8.20) to conclude from (8. ∂xj ∂x` ∂xj ∂x` kB T We assume that A(x. Therefore. m. As the external potential can be discontinuous at the interfaces between two materials.20) 12kB T ¸ ´ q~2 ∂2V q 2 ~2 2 + O(~4 ). ∂xj ∂x` kB T ∂xj ∂x` 152 .19)) ³ CeqV /kB T mkB T + ´ q~2 q 2 ~2 2 = mnkB T + O(~4 ) ∆x V + |∇ V | x 12kB T 24(kB T )2 and CeqV /kB T = n + O(~2 ) (8. t) dη = Ce mkB T + q~2 ∆x V (8.18) ~2 hkj k` i = m2 nuj u` + mnkB T δj` − q~2 ∂2V n + O(~4 ). also V may be discontinuous. n) = 2 + δj` ∆x V.

the (isothermal) quantum hydrodynamic equations become 1 ∂t n − divx J = 0. this corresponds to the classical thermal equilibrium expression n = const. With (8.24) (8.9) obtained from the mixed-state approach of Section 8. eqV /kB T .23) and d q~2 X ∂ hkj k` i m2 `=1 ∂x` µ 2 ¶ d d X ∂ log n qkB ∂ ~2 q X ∂ ∂ n = q (nuj u` ) + (nT ) − ∂x` m ∂xj 12m2 `=1 ∂x` ∂xj ∂x` `=1 ¶ µ µ √ ¶ d qkB T ∂n ~2 q ∂ Jj J` ∆x n 1X ∂ √ + − n .For “~ → 0”. In the previous subsection we have assumed that the temperatue. The factor 1/3 can be interpreted as a statistical factor coming from thermal averaging (see [25]).16). 8. = 2 q `=1 ∂x` n m ∂xj 6m ∂xj n since J = −qnu. m τ div(εs ∇x V ) = q(n − C(x)).25) (8.14). q µ µ √ ¶ ¶ 1 J ⊗J qkB T ~2 q ∆x n √ ∂t J − divx − ∇x n + n∇x 2 q n m 6m n 2 J q + n∇x V = − .26) Notice that the coefficient of the quantum term is ~2 q/6m2 compared to the coefficient ~2 q/2m2 in (8. is constant.1.15) and the Poisson equation.22) ~2 hkj k` i = m2 nuj u` + mnkB T δj` − ~2 ∂ 2 log n n + O(~4 ) 12 ∂xj ∂x` (8. (8. We obtain finally from (8. which appears in the approximation of the thermal equilibrium Wigner function (8.3 Extensions In this section we derive two extensions of the quantum hydrodynamic equations: a quantum hydrodynamic model including an evolution equation for the particle energy and a quantum hydrodynamic model taking into account viscous (or dissipative) effects. Quantum hydrodynamic equations with energy. We suppose 153 . (8.

¶ Z µ 1 k B T0 m ∆k w |k|2 dk divk (kw) + τ Rd ~2 ¶ Z µ dkB T0 m 2 2 −w|k| + = w dk τ Rd ~2 µ ¶ 2 dkB T0 m 2 = −h|k| i + h1i . We derive this equation by calculating the next moment equation.24)-(8. m However.25) has now to be written as q ∇x (nT ). k. T = T (x. ~ Rd ~ ~ The two moments are calculated using the wave vector displaced equilibrium density (8.27) m ~ Rd ¶ Z µ 1 k B T0 m = ∆k w |k|2 dk. a computation gives Z q 2m 2q θ[V ]w|k|2 dk = ∇x V · hki = − 2 ∇x V · J.28) . t)k|k|2 dk.10) with |k|2 and integrate over Rd with respect to k to obtain Z ~ q 2 2 ∂t h|k| i + div x hk|k| i + θ[V ]w|k|2 dk (8. k. hk|k|2 i = Rd Multiply (8.e. τ ~2 Similarly as in the previous subsection. From (8.26) are still valid but the pressure term in (8.now that the temperature is time and space dependent. 2 2 24m 154 (8. t)|k|2 dk. h|k| i = d ZR w(x. Then the quantum hydrodynamic equations (8. t). divk (kw) + 2 τ Rd ~ We first compute the integrals. we also need an equation for the variable T. 12 We introduce now the energy e= m 2 d ~2 |u| + kB T − ∆ log n. For the integral on the right-hand side we get. i.23) follows ~2 h|k|2 i = m2 n|u|2 + dmnkB T − ~2 n∆ log n + O(~4 ). after integration by parts.27). For this we introduce the moments Z 2 w(x.

Thus we can write (8. . . . For this we only need to compute the first moments of the last term in (8. ~2 where P = (Pj` )j` . τ Using u = −J/qn. d.29) Then ~2 h|k|2 i = 2me + O(~4 ) and tedious computations lead to Z 2 hk|k| i = we (x.consisting of the kinetic. respectively. . ` = 1. . Rd Z m ∆x wkj dk = ~∆x hkj i = − ∆x Jj .29). The viscous quantum hydrodynamic equations. k − mu/~. ∂t (ne) − divx Je − q n τ 2 div x (εs ∇x V ) = q(n − C(x)).28) and (8. . and the stress tensor Pj` = −nkB T δj` + ~2 ∂ 2 log n n . t)k|k|2 dk Rd 2m2 (une − P · u) + O(~2 ). q ¶ µ µ √ ¶ 1 qkB q2 ~2 q J J ⊗J ∆x n √ ∂t J − divx + + ∇x (nT ) − n∇ n∇x V = − . where e and P = (Pj` ) are defined by (8. up to order O(~2 ).30). j = 1. d. 12m ∂xj ∂x` j. thermal and quantum energy parts.30) divk (kw) + LF P w = τ ~2 k B T0 m We wish to derive the corresponding quantum hydrodynamic model in the case of constant temperature. q Rd 155 . It holds Z ∆x w dk = ∆x h1i = ∆x n. The derivation of the quantum hydrodynamic model is based on the Fokker-Planck operator µ ¶ 1 k B T0 m LF P w = divk (kw) + ∆k w τ ~2 which models interactions of electrons with a heat bath consisting of an ensemble of harmonic oscillators [15]. (8. (8. x 2 q n m 6m m τ n ¶ µ ³ ´ 2n P ·J d 1 − ∇x V · J = − e − k B T0 . we obtain the full quantum hydrodynamic equations 1 ∂t n − divx J = 0. . as = 1 ∂t (ne) + div x (une − P · u) − ∇x V · J = − (2ne − dkB T0 n).27). . In [7] a more general Fokker-Planck operator has been proposed: ¶ µ ~2 k B T0 m 1 ∆k w + ∆x w .

essentially given by (∆ n) . 156 . ∂t n − divx J = q τ k B T0 m µ √ ¶ µ ¶ 1 ~2 q ∆x n J ⊗J qT q2 √ n∇x ∂t J − divx ∇x n − + n∇x V + q n m 6m2 m n 2 ~ J = ∆x J − . the viscous terms √ 2yield an additional term in the energy production. and kinetic energy. x ∈ Ω. Define the total energy ¶ Z µ 2 εs |J|2 ~ q √ 2 qkB T0 2 dx. If Ω ⊂ Rd is bounded and periodic boundary conditions are used or if Ω = Rd .We interpret these terms as viscous terms and call the corresponding equations the viscous quantum hydrodynamic model: ~2 1 ∆x n. (8. t > 0. This viscous terms have the important property that they regularize the equations in the following sense. a tedious (formal) computation shows that ¶ Z µ 2 √ 2 √ 2 1 |J|2 dE ~2 4~2 ~q + (∆ n) + |∇ n| + dx dt 3m2 τ kB T0 m τ k B T0 m τ n Ω Ã !2 Z d X ~2 1 ∇n · J − n dx ≤ 0. electric energy. E(t) = |∇ n| + n(log n − 1) + |∇V | + 6m2 m 2q 2n Ω consisting of the quantum energy. entropy.31) + |∇Ji | 3 Ω τ k B T0 m n i=1 Without viscous terms the variation of the energy reads ¶ Z µ 2 √ 2 1 |J|2 dE ~q + |∇ n| + dx = 0. dt τ 3m2 τ n Ω Hence. τ k B T0 m τ div(εs ∇x V ) = q(n − C(x)).

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