Formation of Bands

If the lattice spacing decreases, at some point the wave functions

of valence electrons on individual atoms begin to overlap sligthly.
The discrete energy of the isolated atoms starts to broaden.

bands

Interatomic distance

Silicon Atom and 1-D Lattice

As the spacing of the silicon atoms reduces to a few angstroms,
the discrete energy levels broaden into energy bands.
Conduction band
Forbidden gap
Valence band

Isolated silicon atom

1-D silicon lattice

3

3-D
k-values at the zone boundaries along different crystal orientations
may be different overlap of energy states at zone boundaries.

/a /b

/c

kx, ky, kz
4

Scattering
Scattering limits the free path of electrons or holes Ohms law.
Vibrating lattice phonon scattering.
Impurity ions and structural imperfections deviations from
periodicity scattering.

Concept
Start with the energy levels of atoms and bring them closer and
closer together to form a crystal.
Nearly free electron model starts from the opposite end.
First, we will solve the problem of two atoms being brought
together, and then that of the crystal.

Single Well / Atom

Hamiltonian of a single quantum well:

H T V
T : Kinetic energy operator
V : Potential energy operator
Consider two isolated wells or atoms.

T V

T VL L L
R

Two Wells: Diatomic Molecule

The wavefunction of the lowest two states of the double well will
consist almost entirely of a mixture of L and R.
Hamiltonian:

H T VL VR

T : Kinetic energy operator

V : Potential energy operator for left well
L

VR : Potential energy operator for right well

L

Schrodingers Equation
New wavefunction:

n n

H ann E ann
n

Multiply both sides by m* and integrate

H
n

a E S mn an

mn n

H mn m* H n ,
Matrix equation

S mn m*n

Ha ESa
10

Matrices
H

H LL

H LR

H RL

H RR

S LL

S LR

S RL

S RR

11

Matrix Elements
Diagonal elements:

H LL L* T VL VR L dx L*VRL dx c
Off-diagonal elements:

H RL R* T VL VR L dx R*L dx R*VRL dx s t
t : transfer,, tunneling,
g, or overlapp integral
g

c s t
s t c
12

Matrix Elements
Diagonal elements:

S LL L* L dx 1
Off-diagonal elements:

S RL R* L dx s

1
s

s
1

13

Energy Levels
Determinants:

det ES H 0
det

E c
Es s t

Es s t
0
E c

Roots:

c
t

1 s 1 s
c
t
E

1 s 1 s
E

14

Two Wells: Diatomic Molecule

L

( E )

L R

2

( E ) L R
2
E

c
t
c
t

, E

1 s 1 s
1 s 1 s

E E

c
c
t
t

2t
1 s 1 s 1 s 1 s
15

Oscillation Frequency
L

E E

2t

16