Electrons in Crystal

Classical theory fails to explain

Distinction between metals, semiconductors, and insulators
Occurrence of positive Hall coefficient
Effective mass larger or smaller than the free electron
mass, or may even be negative
Transport properties magneto transport, transport in
quantum devices

Energy

Energy Bands

Insulator

Metal

Semiconductor Semiconductor

Potential Energy of Electrons

Electron in solid experiences the combined electrostatic potential
of all lattice ions and other electrons.
We often consider a single electron case.
case
Total potential acting on the electrons shares the symmetry of the
lattice, and thus reflects the periodicity of the lattice.
Potential energy
Ion core

Bloch Theorem
Simplifies wavefunctions of particles evolving in a periodic
potential.
Bloch wavefunctions:

ik r
k,r e u k,r

u k , r : Space-dependent amplitude function which reflects

the periodicity of the lattice:

u k,r R u k,r

A plane wave is modulated by a function that has a

periodicity of the potential.

Bloch Wavefunction
eikx

u (k , x)

(k , x)
eikx u (k , x)

Bloch Theorem
Using the periodicity

k , r R eik R k , r
In one-dimensional case:

k , x d eikd k , x
Therefore, the wavefunction is the same for two values of k which
differ by integral multiples of 2 /d.
We can restrict the range of allowed values of k to the interval:
/d k /d.
7

Periodic Potential
One-dimensional periodic potential

V(x)
V0
c

a
unit cell

Schrodingers Equation
Schrodingers equations:

2 d 2

V ( x) ( x) ( x)
2m dx 2
d 2 2m

V ( x) ( x) 0
dx 2 2
Wavefunction will be of Bloch form: ( x) eikx u ( x)
u(x) has the periodicity of the lattice.

Free Electron
2 d 2

( x)
2m dx 2

( x) eikx
2k 2

2m

10

Schrodingers Equation
Substituting u(x) in Schrodinger Equation:

d 2 ikx
2m
e u ( x) 2 V ( x) eikx u ( x) 0
2
dx

d ikx
2m
ikx du ( x )
ike
u
(
x
)
e

V ( x) eikxu ( x) 0
2

dx
dx
2
2 ikx
ikx du ( x )
ikx du ( x )
ikx d u ( x )
ik
e
u
(
x
)
ike
ike
e

dx
dx
dx 2
2m
2 V ( x) eikx u ( x) 0

2
d u ( x)
du ( x)
2m
2ik
k 2 u ( x ) 2 V ( x ) u ( x ) 0
2
dx
dx

2
2m
d u ( x)
du ( x) 2
2mV ( x)
u ( x) 0, 2 2
2ik
k 2
2
2

dx
dx

12

Potential Well and Barrier

d 2u ( x )
du ( x) 2
2mV ( x)
u ( x) 0
2ik
k 2
2
2
dx
dx

V(x)

0 x b:
d 2u1 ( x)
du
2ik
k 2 2 u1 ( x) 0
2
dx
dx

c x 0 :
d 2u2 ( x )
du
2ik
k 2 2 u2 ( x ) 0
2
dx
dx
2

u2(x) u1(x)

x
a

2m( V0 )
2

13

Solutions
0 x b:

u1 ( x) Aeei ( k ) x Bee i ( k ) x
c x 0 :

u2 ( x) Cei ( k ) x De i ( k ) x
A B,
A,
B C,
C D are constants
t t andd mustt be
b determined.
d t
i d

Apply Boundary Conditions:

Wavefunctions and their derivatives must be continuous
at all points.
14

Boundary Conditions
At x = 0, u1 (0) u2 (0)

V(x)

A B C D

du1 ( x )
du ( x)
2
dx x 0
dx x 0

u2(x) u1(x)

i ( k ) A i ( k ) B i ( k )C i ( k ) D
At x = b, u1 (b) u2 (c)

Aei ( k )b Be i ( k )b Ce i ( k ) c Dei ( k ) c
du1 ( x)
du ( x)
2
dx x b
dx x c
i ( k ) Aei ( k )b i ( k ) Be i ( k ) b
i ( k )Ce i ( k ) c i ( k ) Dei ( k ) c

15

Solutions
A B C D
i ( k ) A i ( k ) B i ( k )C i ( k ) D
Aei ( k )b Be
A
B i ( k )b Ce
C i ( k ) c De
D i( k )c
i ( k ) Aei ( k ) b i ( k ) Be i ( k ) b i ( k )Ce i ( k ) c i ( k ) Dei ( k ) c

For meaningful solutions to exist, determinant must be zero.

1

1
( k )

1
k

e i ( k ) b

e i ( k ) b

ei ( k )c

1
( k )
ei ( k ) c

( k )ei ( k ) b ( k )e i ( k )b ( k )e i ( k ) c ( k )ei ( k ) c
16

Dispersion Relation
2

2m( V0 )
2

2 0 is real.

2 2
sin b sin c cos b cos c cos ka
2

2 0 is imaginary
imaginary.
2 2
sin b sinh c cos b cosh c cos ka
2
i
17

Dispersion Relation
Using trigonometry
1/2

V02
1

sin 2 c

4 V0

V02
sinh 2 c
1
4 V0

where
tan

cos( b ) cos ka,

( V0 )

1/2

cos( b ) cos ka,

(0 V0 )

2 2
2 2
tan c and tan
tanh c
2
2

18

Energy Bands
P

1
0

Forbidden energy range.

19

10