ENERGY BAND THEORY

Introduction

To develop the current-voltage characteristics of semiconductor
devices, we need to determine the electrical properties of
semiconductor materials.

To accomplish this, we have to:
 determine the properties of electrons in a crystal lattice,
 determine the statistical characteristics of the very large number of
electrons in a crystal.

We know that electron in a single crystal take discrete values of

energy.

We expand this concept to a band of allowed energies in a crystal.

This energy band theory is a basic principle of semiconductor
material physics.

It can also be used to explain differences in electrical
characteristics between metals, insulators, and semiconductors.

We will introduce electron effective mass which relates quantum
mechanics to classical Newtonian mechanics.
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Introduction

we will define a new particle in a semiconductor called a hole.

We will develop the statistical behavior of electrons in a crystal

To determine the statistical law of electrons, we note that Pauli
exclusion principle is an important factor.

The resulting probability function will determine the distribution of
electrons among the available energy states.

The energy band theory and the probability function will be used
later to develop the theory of the semiconductor in equilibrium.

Probability Density Functions for

One and Two Hydrogen Atoms
Probability density function for the
lowest electron energy state of the
single, noninteracting hydrogen atom

Overlapping probability density

function of two adjacent hydrogen
atoms

The wave functions of the two
atom electrons overlap, which
means that the two electrons will
interact.

Energy Level Splitting By Interaction

Between Two Atoms

This interaction or perturbation results in the
discrete quantized energy level splitting into
two discrete energy levels.

The splitting is consistent with Pauli
exclusion principle.

When we push several atoms together to
make close to each other, the initial quantized
energy level will split into a band of discrete
energy levels.

Within the allowed band, the energies are at
discrete levels.

According to Pauli exclusion principle, total
number of quantum states does not change.

However, since no two electrons can have
the same quantum number, the discrete
energy must split into a band of energies in
order that each electron can occupy a distinct
quantum state.

When a large number of atoms get close to
make a crystal, difference between energy
states are very small.

equilibrium interatomic distance

Allowed And Forbidden Energy Bands

Two atoms with n=3 energy level

When these two atoms are
brought close together, first the
outermost level (n=3) is split and
then the second level and finally the
first level (n=1).

This energy-band
splitting and the
formation of allowed
and forbidden bands
is the energy-band
theory of singlecrystal materials

Energy Band Formation

As the interatomic distance decreases,
the 3s and 3p states interact and overlap.

At the equilibrium interatomic distance,
the bands have again split.

But now four quantum states per atom
are in the lower band and four quantum
states per atom are in the upper band.

At absolute zero degrees, electrons are in
the lowest energy state,

So that all states in the lower band (the
valence band) will be full and all states in
the upper band (the conduction band) will
be empty.

The bandgap energy Eg between the top of the valence band and the bottom of
the conduction hand is the width of the forbidden energy band.

Potential Function for Single

Isolated Atom
Consider an one-dimensional array of atoms in a crystalline lattice:
a= lattice constant

The attractive force between an atomic core located at x=0 and electron
situated at an arbitrary point x is:
1
q2
V ( x) =

4 0 r
r

Allowed energy levels for the electron

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Potential Functions of
Adjacent Atoms

If we add the attractive force by the
atomic core located at x=a:

And for the one-dimensional crystalline
lattice:
V(r)

V(r)
r

The potential functions of adjacent

atoms overlap:

We need this potential function to

use in Schrodinger's wave equation to
model a one-dimensional single-crystal
material.

Kronig-Penney Model of
Potential Functions

This model is used to represent a onedimensional single-crystal lattice for
considering electron behavior in crystalline
lattice.

The Kronig-Penney model is
an idealized periodic potential
representing a one-dimensional
single crystal.

Schrodinger's wave equation in
each region must be solved.
a: potential well width;
b: potential barrier width
To obtain the solution to Schrodinger's wave equation, we make use Bloch
theorem.

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Bloch Theorem
The theorem states that:

If
V(x+a)=V(x)
Then (x+a)=ejka (x)
Or, equivalently

The parameter k is called a constant of motion

(x)=ejkx u(x)
We have

u(x) is unit cell wavefunction and

u(x+a)= u(x)

( x, t ) = ( x) (t ) = u ( x)e jkx .e j ( E / )t

( x, t ) = u ( x )e

j ( kx ( E / )t )

This traveling-wave solution represents the motion of an electron in a singlecrystal material.

The amplitude of the traveling wave is a periodic function.

k=wave number.

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The k-Space Diagram

For free electron
and
and

For electron in a infinite potential well

n 2 2 2
En =
2ma 2

n
pn =
a

Discrete points lie along the E-p curve

of a free electron.

Since the momentum and wave number
are linearly related, these figures are also
the E versus k curve.

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Relation between k and E

Time-independent Schrdingers Equation:

Assume E < Vo
In region I, 0<x<a, V(x)=0 and using

(x)=ejkx u(x)

u1(x) is the amplitude of wave function in region I

In Region II (-b < x < 0), V(x) = Vo

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For region I:

u1 ( x) = Ae

j ( k ) x

u2 ( x) = Ce

j ( k ) x

+ Be

j ( + k ) x

For region II

+ De

j ( +k ) x

Since the potential function V(x) is everywhere finite, both the wave
function (x) and its first derivative (x)/ x must be continuous.

So, at x=0: u1(0)=u2(0) A+B C-D=0

On other hand using
1
2
x =0
x =0

du
|
dx

du
=
|
dx

We obtain
Also u1(a)=u2(b) and by applying it:

Ae j ( k ) a + Be i ( +k ) a = Ce j ( k )b De j ( +k )b = 0

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Finally, the boundary condition

gives

By using the resulted equations, we obtain constants and the solution.

The result is:

This equation relates the parameter k to the total energy E (through the
parameter a) and the potential function Vo (through the parameter ).

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We have

If E < V0, then is imaginary quantity.

Then the equation

can be written as

2 2
(sin a)(sinh b) + (cos a)(cosh b) = cos k (a + b)
2

The solution of this equation results in a band of allowed energies.

To obtain a graphical solution for this equation, let the potential
barrier width b 0 and the barrier height Vo 0, such that the product
bVo remains finite.

We may approximate sinhb b and coshb 1

The equation can be written as:
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If we define

m V 0b a
P =
2
'

s in a
P
+ cos a = cos(ka )
a
'

If the left side of this equation is plotted as a function of a, we have:

Since |cos ka|
1, the
right side falls between 1,
-1.

Therefore, only the
shaded regions are allowed

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The k-Space Diagram

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Consider the equation

For cosine we have

s in a
P
+ cos a = cos(ka )
a
'

where n is a positive integer

We may consider

various segments of the curve can be

displaced by the 2 factor.

E versus k diagram in the

reduced-zone representation.

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Forbidden Gap

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The E versus k diagram of the

conduction and valence bands
of a semiconductor at T = 0 K

The energy states in the valence band

are completely full and the states in the
conduction band are empty.

The E versus k diagram of the

conduction and valence bands of a
semiconductor at T > 0 K.

At T>0oK, some electrons have

gained enough energy to jump to the
conduction band and have left
empty states in the valence hand.

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Electron Effective Mass

The movement of an electron in a lattice will, in general, be different from that
of an electron in free space.

In addition to an externally applied force, there are internal forces in the
crystal due to

positively charged ions or protons and

negatively charged electrons, which will influence the motion of electrons
in the lattice.

We have

F = ma

To take into account internal forces, we can write:

F =ma

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Electron Effective Mass

Newtons second Law of motion,
Electrons wave-particle duality,

d 2E = 2
dk 2
m*

The first
derivative of E
with respect to k
is related to the
velocity of the
particle.

The second derivative of E with respect to k is inversely proportional to the

mass of the particle.

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Example
Consider energy band segment

One concludes that m*>0 near the band-energy
minimum and m*<0 near the band-energy maximum.

m* is positive near the bottoms of all bands.

m* is negative near the tops of all bands.

A negative effective mass simply means that, in
response to an applied force , the electron will
accelerate in a direction opposite to that expected from
purely classical considerations.

In general, the effective mass of an electron is a
function of the electron energy.

Since near the top or the bottom of band edge are
populated by the carriers, the E-k relationship is
parabolic and we may write:

First derivative

Second derivative

A constant energy-independent
effective mass

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Concept of Hole

A positively charged "empty state" is created when a valence electron is elevated
into the conduction band.

if a valence electron gains a small amount of thermal energy, it may move into the
empty state.

Hole has a positive charge

Hole has a positive effective mass.

Hole moves in the same direction as an
applied electric field.
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Conduction Band and Valence Band

For valence band
holes

For conduction
band electrons

Bandgap

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Band Structure of Insulators

27

Band Structure of Semiconductors

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Band Structure of Metals

It is easy for the electrons to jump into the empty levels, so metals
have high conductivity.

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E-k Diagram in 3D

we will extend the allowed and forbidden energy band and effective mass
concepts to three dimensions and to real crystals.

One problem encountered in extending the potential function to a threedimensional crystal is that the distance between atoms varies as the direction
through the crystal changes.

So, Electrons traveling in
different directions
encounter different potential
patterns and

therefore different k-space
boundaries.

The E versus k diagrams
are in general a function of
the k-space direction in a
crystal.

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The k-Space Diagrams of Si and GaAs

indirect bandgap semiconductor

direct bandgap semiconductor
Germanium is also an indirect bandgap material, whose valence band
maximum occurs at k=0 and whose conduction band minimum occurs along
the [111] direction.

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Carriers for Conductance

The number of carriers that can contribute to current flow is a function of the
number of available energy states or quantum states.

we indicated that the band of allowed energies was actually made up of discrete
energy levels.

We must determine the density of these allowed energy states as a function of
energy in order to calculate the electron and hole concentrations.

Probability of
occupation of
states

Number of
available
states

Actual
Population of
Conductance
Band

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Density of States
For the 3D infinite potential well
and

k=

n
a

For the conductance band

For the valence band

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Plot of Density of States

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The Distribution Function

Distribution function: the probability that a quantum state at the energy E will be
occupied by an electron.

N (E)
f (E) =
g (E)
N (E): the number density, i.e., the number of particles per unit energy
per unit volume
g (E): the density of states, i.e., the number of quantum states per unit energy per
unit volume

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The Fermi-Distribution Function

At equilibrium, the electrons behavior follows the Fermi (or Fermi-Diract)
distribution function

N (E)
=
g (E)

EF: the Fermi level or

Fermi energy

energy of the highest
quantum state of
electrons at 0 K

At 0 K,
E<EF, f(E)=1
E>EF, f(E)=0

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The Fermi-Distribution Function

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The Fermi-Distribution Function

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Maxwell-Boltzmann approximation
when E - EF >> kT

This equation is called Maxwell-Boltzmann approximation or Boltzmann

approximation to Fermi-Dirac function

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