Energy Band Formation 2

Microelectronics I
Chapter 3: Introduction to the

Quantum Theory of Solids
Microelectronics I : Introduction to the Quantum Theory of Solids
Chapter 3 (part 1)
1. Formation of allowed and forbidden energy band

Qualitative and quantitative discussion
Kronig-Penney model
k-space diagram
(Energy-wave number diagram)
2. Electrical conduction in solids
Energy band model
Drift current, electron effective mass, concept of hole

Isolated single atom (ex; Si)

n=3
3p
n=2
3s
Quantized energy level
electron 2p (quantum state) + n=1
energy 2s
1s
Crystal (~1020 atom)
3p 3p 3p
3s 3s 3s
electron
energy 2p + 2p + …. 2p = ?
2s 2s 2s
1s 1s 1s
x 1020
Si Crystal
Tetrahedral structure
Diamond structure
energy
conduction band
Energy gap, Eg=1.1 eV
Valence band
Formation of energy band and energy gap

What happen if 2 identical atoms approach each other ?
Isolated atom
atom 1 atom 2
energy r
z
1s
x x
y
1s 1s
Probability density
x
y
1s Distance from center Wave function of two atom electron overlap
interaction
atom 1 atom 2
When the atoms are far apart
r
(r=∞), electron from different
atoms can occupy same
energy
energy level.
E1s,atom 1 =E1s, atom 2
1s
As the atoms approach each
r other, energy level splits
a
a ; equilibrium interatomic distance E1s,atom 1 ≠E1s, atom 2
energy
interaction between two overlap wave function
Consistent with Pauli exclusion principle
Regular periodic arrangement of atom (crystal)
ex: 1020 atoms

Total number of quantum states
do not change when forming a
energy 1020 energy levels system (crystal)
1s
energy
dense allowed energy levels “energy band”
Consider
energy
1 eV
1020 energy state

Energy states are equidistant
Energy states are separated by 1/1020 eV = 10-20 eV
(Almost) continuous energy states within energy band

1s
Probability density
energy
2s
2s
1s
Distance from center
atom 1 atom 2
r energy
2s
As the atoms are brought together,
electron from 2s will interact. Then electron “there is no energy level”
from 1s. forbidden band →
1s
energy gap, Eg
a
Ex;
Si: 1s(2), 2s(2), 2p(6), 3s(2), 3p (2) 14 electrons
Tightly bound to Involved in

nucleus chemical reactions
energy energy
3p Sp3 hybrid orbital

3s
Reform 4 equivalent states 4 equivalent bond (symmetric)

Si
Si Si Si
Si
energy
+ + + +
energy
empty
filled
Si crystal (1022 atoms/cm3)
energy energy
conduction band
empty
filled
Valence band
4 x 1022 states/cm3
Actual band structure “calculated by quantum mechanics”
allowed band
Forbidden band
→band gap, EG
allowed band
Quantitative discussion
Determine the relation between energy of electron(E), wave number (k)
Ψ(x,t)= exp ( j(kx-ωt))
Relation of E and k for free electron
E h 2k 2
E =
2m
K-space diagram
Continuous value of E
k
E-k diagram for electron in quantum well

2
h2  π  2
E =   n
2m  L 
h 2k 2 π 
E = k =  n
2m L En=3
E
En=2
En=1
x=0 x=L
k
π/L 2π/L
E-k diagram for electron in crystal? The Kronig-Penney Model

The Kronig-Penney Model
− e2
V (r ) =
4πε 0 r
+ + + +
Periodic potential
V0
II I II I II I II I II
-b a
Potential tunneling
well L Wave function overlap
Determine a relationship between k, E and V0

Schrodinger equation (E < V0)
∂ 2ϕ I ( x) 2mE
Region I + α 2
ϕ I ( x) = 0 α2 =
∂x 2 h2
∂ 2ϕ II ( x) 2m(V0 − E )
Region II − β 2
ϕ II ( x) = 0 β2 =
∂x 2 h2
Potential periodically changes
Bloch theorem
k; wave number [m-1]
V ( x) = V ( x + L)
Wave function ϕ ( x) = U ( x)e jkx Phase of the wave
amplitude U ( x) = U ( x + L)
Boundary condition
U I (0) = U II (0) Continuous wave function

U I (a ) = U II (−b)
' '
U I (0) = U II (0)
' ' Continuous first derivative
U I (a ) = U II (−b)
From Schrodinger equation, Bloch theorem and boundary condition
β 2 −α 2
sinh( βb) ⋅ sin(αa ) + cosh( βb) ⋅ cos(αa ) = cos(kL)
2αβ
B 0, V0 ∞ Approximation for graphic solution
 mV0ba  sin(αa)
 2  + cos(αa) = cos(ka)
 h  αa
sin(αa) ' mV0ba
P '
+ cos(αa ) = cos(ka) P =
αa h2
Gives relation between k, E(from α) and V0

Left side
sin(αa)
f (αa ) = P ' + cos(αa )
αa
Right side
f (αa ) = cos(ka)
Value must be
between -1 and 1
Allowed value of αa
2 mE
α2 =
h2
α 2h 2
E=
2m
Plot E-k
Discontinuity of E
Right side
f (αa ) = cos(ka) = cos(ka + 2nπ ) = cos(ka = 2nπ )
Shift 2π
From the Kronig-Penney Model (1 dimensional periodic potential function)
Allowed energy band
Forbidden energy band
Allowed energy band
Forbidden energy band

Allowed energy band
First Brillouin zone

Electrical condition in solids
1. Energy band and the bond model
energy
conduction band
-
+ Valence band
Breaking of covalent bond

Generation of positive and negative charge
E versus k energy band
conduction band
Valence band
T=0K T>0K
When no external force is applied, electron and “empty state” distributions are
symmetrical with k
2. Drift current
Current; diffusion current and drift current

When Electric field is applied
dE = F dx = F v dt
“Electron moves to higher empty state”
E E
No external force E
k k
n
Drift current density, J = −e ∑ υ i [A/cm3]
i =1
n; no. of electron per unit volume in the conduction band
3. Electron effective mass
Electron moves differently in the free space and in the crystal (periodical potential)
Fext + Fint = ma
External forces Internal forces

(e.g; Electrical field) + (e.g; potential)
= mass acceleration
Internal forces
(e.g; potential)
Fext = m*a
External forces
(e.g; Electrical field)
= Effective mass acceleration
Effect of internal force

From relation of E and k
h 2k 2
E =
2m
d 2E h2
2
=
dk m
Mass of electron, m
h2
m=
 d 2E 
 2
 Curvature of E versus k curve
 dk 
E versus k curve Considering effect of internal force (periodic potential)
m from eq. above is effective mass, m*

E versus k curve
E
Free electron
Electron in crystal B
Electron in crystal A
Curvature of E-k depends on the medium that electron moves in

Effective mass changes
m*A > m > m*B
Ex; m*Si=0.916m0, m*GaAs=0.065m0 m0; in free space

4. Concept of hole
Electron fills the empty state
Positive charge empty the state

“Hole”
When electric field is applied,
hole
electron
Hole moves in same direction as an applied field

Metals, Insulators and semiconductor

10-8 103
Insulator Semiconductor Metal Conductivity,

σ (S/cm)
Conductivity; no of charged particle (electron @ hole)

carrier
1. Insulator
Conduction
e
empty band
No charged particle can contribute to
a drift current
Big energy gap, Eg Eg; 3.5-6 eV
full Valence
band
2. Metal
Many electron for

Partially
e filled conduction
e
full
No energy gap
3. Semiconductor
T> 0K
Conduction
Almoste empty
band Conduction band; electron
Valence band; hole
Eg; on the order of 1 eV
e full Valence
Almost band
from E-k curve , 1. Energy gap, Eg

2. Effective mass, m*
Q. 1;
Eg=1.42 eV
Calculate the wavelength and

energy of photon released when
electron move from conduction band
to valence band? What is the color
of the light?
Q. 2;
E (eV)
B
A
0.7
0.07
k(Å-1)
0.1
Effective mass of the two electrons?

Extension to three dimensions
1 dimensional model (kronig-Penney Model)
1 potential pattern
[110]
direction
Different direction
Different potential patterns
[100]
direction
E-k diagram is given by a function of the direction in the crystal

E-k diagram of Si
Energy gap; Conduction band minimum –

valence band maximum
Eg= 1 eV
Indirect bandgap;
Maximum valence band and minimum
conduction band do not occur at the same k
Not suitable for optical device application

(laser)
E-k diagram of GaAs
Eg= 1.4 eV
Direct band gap
suitable for optical device application

(laser)
Smaller effective mass than Si.

(curvature of the curve)
Current flow in semiconductor ∝ Number of carriers (electron @ hole)
How to count number of carriers,n?
Assumption; Pauli exclusion principle
If we know
1. No. of energy states Density of states (DOS)
2. Occupied energy states The probability that energy states is

occupied
“Fermi-Dirac distribution function”
n = DOS x “Fermi-Dirac distribution function”

Density of states (DOS)
3/ 2
4π (2m)
g (E) = 3
E
h
A function of energy
As energy decreases available quantum states decreases
Derivation; refer text book

Q.
Calculate the density of states per unit volume with energies between 0 and 1 eV
Solution
1eV
N= ∫ g ( E )dE
0
1eV
4π (2m)3 / 2
=
h3 ∫
0
E dE
4π (2 × 9.11× 10 −31 )3 / 2 2 −19 3 / 2

= −34 3
(1 .6 × 10 )
(6.625 × 10 ) 3
= 4.5 × 10 21 states / cm3
Extension to semiconductor
Our concern; no of carrier that contribute to conduction (flow of current)

Free electron or hole
1. Electron as carrier
T> 0K Can freely moves
Conduction
e band
Ec
Ev
Valence
e
band
Electron in conduction band contribute to conduction
Determine the DOS in the conduction band

3/ 2
4π (2m)
g (E) = 3
E − EC
h
Energy
Ec
1. Hole as carrier
Conduction
e band
Ec
Empty Ev
state Valence
e
band
freely
moves
hole in valence band contribute to conduction
Determine the DOS in the valence band

3/ 2
4π (2m)
g (E) = 3
Ev − E
h
Energy
Ev
Q1;
Determine the total number of energy states in Si between Ec and Ec+kT at
T=300K
Solution;
Ec + kT
4π (2mn )3 / 2
g=
h3 ∫
Ec
E − EC dE Mn; mass of electron
4π (2mn )3 / 2  2  3/ 2
=   ( kT )
h3 3
4π (2 ×1.08 × 9.11×10 −31 )3 / 2  2  −19 3 / 2
= −34 3   ( 0. 0259 × 1 .6 × 10 )
(6.625 ×10 ) 3
= 2.12 ×1019 cm −3
Q2;
Determine the total number of energy states in Si between Ev and Ev-kT at
T=300K
Solution;
4π (2m p ) 3 / 2 Ev
g=
h 3 ∫
Ev − kT
Ev − E dE Mp; mass of hole
4π (2m p )3 / 2  2  3/ 2
=   ( kT )
h3 3
4π (2 × 0.56 × 9.11×10 −31 )3 / 2  2  −19 3 / 2
= −34 3   ( 0. 0259 × 1 .6 × 10 )
(6.625 ×10 ) 3
= 7.92 ×1018 cm −3
The probability that energy states is occupied

“Fermi-Dirac distribution function”
Statistical behavior of a large number of electrons
Distribution function
1
f F (E) =
 E − EF 
1 + exp 
 kT 
EF; Fermi energy
Fermi energy;
Energy of the highest occupied quantum state
For temperature above 0 K, some electrons jump to higher energy level.

So some energy states above EF will be occupied by electrons and some
energy states below EF will be empty
Q;
Assume that EF is 0.30 eV below Ec. Determine the probability of a states being
occupied by an electron at Ec and at Ec+kT (T=300K)
Solution;
1. At Ec 2. At Ec+kT
1 1
f = f =
 EC − ( EC − 0.3eV )   E + 0.0259 − ( EC − 0.3eV ) 
1+   1+  C 
 kT   kT 
1 1
= =
 0.3   0.3259 
1+   1+  
 0. 0259   0.0259 
= 9.32 ×10 −6 = 3.43 × 10 −6
Electron needs higher energy to be at higher energy states. The probability

of electron at Ec+kT lower than at Ec
1
f F (E) = electron
 E − EF 
1 + exp 
 kT 
Hole?
The probability that states are being empty is given by
1
1 − f F (E) = 1 −
 E − EF 
1 + exp 
 kT 
Approximation when calculating fF
1
f F (E) =
 E − EF 
1 + exp 
 kT 
When E-EF>>kT
1
f F (E) ≈
 E − EF 
exp  Maxwell-Boltzmann approximation
 kT 
Approximation is valid in this range

Energy Band Formation 2

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Energy Band Formation 2

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Microelectronics I

Chapter 3: Introduction to the

1. Formation of allowed and forbidden energy band

2. Electrical conduction in solids

Energy band model

Drift current, electron effective mass, concept of hole

Isolated single atom (ex; Si)

Crystal (~1020 atom)

Energy gap, Eg=1.1 eV

Formation of energy band and energy gap

What happen if 2 identical atoms approach each other ?

Regular periodic arrangement of atom (crystal)

ex: 1020 atoms

1020 energy state

Energy states are separated by 1/1020 eV = 10-20 eV

(Almost) continuous energy states within energy band

Distance from center

Si: 1s(2), 2s(2), 2p(6), 3s(2), 3p (2) 14 electrons

Tightly bound to Involved in

3p Sp3 hybrid orbital

Reform 4 equivalent states 4 equivalent bond (symmetric)

Si crystal (1022 atoms/cm3)

Actual band structure “calculated by quantum mechanics”

Ψ(x,t)= exp ( j(kx-ωt))

Relation of E and k for free electron

E-k diagram for electron in quantum well

E-k diagram for electron in crystal? The Kronig-Penney Model

The Kronig-Penney Model

Determine a relationship between k, E and V0

Schrodinger equation (E < V0)

Potential periodically changes

Wave function ϕ ( x) = U ( x)e jkx Phase of the wave

U I (0) = U II (0) Continuous wave function

From Schrodinger equation, Bloch theorem and boundary condition

B 0, V0 ∞ Approximation for graphic solution

Gives relation between k, E(from α) and V0

From the Kronig-Penney Model (1 dimensional periodic potential function)

Allowed energy band

Forbidden energy band

Allowed energy band

Forbidden energy band

First Brillouin zone

Electrical condition in solids

1. Energy band and the bond model

Breaking of covalent bond

E versus k energy band

Current; diffusion current and drift current

3. Electron effective mass

External forces Internal forces

Effect of internal force

From relation of E and k

E versus k curve Considering effect of internal force (periodic potential)

m from eq. above is effective mass, m*

Curvature of E-k depends on the medium that electron moves in

m*A > m > m*B

Ex; m*Si=0.916m0, m*GaAs=0.065m0 m0; in free space

Electron fills the empty state

Positive charge empty the state

When electric field is applied,

Hole moves in same direction as an applied field

Metals, Insulators and semiconductor

Insulator Semiconductor Metal Conductivity,

Conductivity; no of charged particle (electron @ hole)

Many electron for

mA > m > mB

Ex; mSi=0.916m0, mGaAs=0.065m0 m0; in free space