Energy Bands in Solids

Physics 355
Consider the available energies for electrons in the materials.
As two atoms are brought
close together, electrons must
occupy different energies due
to Pauli Exclusion principle.
Instead of having discrete
energies as in the case of
free atoms, the available
energy states form bands.
Conductors, Insulators, and Semiconductors
Free Electron Fermi Gas
e

= =
m
k
E
2
2 2
For free electrons, the
wavefunctions are plane
waves:
) r k (
) r (

~
i
e
Band Gap
zone boundary
doped
thermally
excited

+
Origin of the Band Gap
To get a standing wave at the boundaries, you can
take a linear combination of two plane waves:
a x i ikx
a x i ikx
e e
e e
/
2
/
1
t
t

= ~ +
= ~ +
|
.
|

\
|
= + = + + + = +

+
a
x
e e
a x i a x i
t
t t
cos 2
/ /
2 1
/ /
1 2
2 sin
i x a i x a
x
e e i
a
t t
t

| |
+ = + + = =
|
\ .
Origin of the Band Gap
Electron Density
Origin of the Band Gap
Bloch Functions
Felix Bloch showed that the actual
solutions to the Schrdinger equation for
electrons in a periodic potential must have
the special form:



where u has the period of the lattice, that
is
) r k (
k k
) r ( ) r (

=
i
e u
) T r ( ) r (
k k


+ = u u
Kronig-Penney Model
(a+b) b 0 a a+b
U(x)
x
U
0

The wave equation can be solved when the potential is
simple... such as a periodic square well.
Kronig-Penney Model
c

= + ) (
2
2
2 2
x U
dx
d
m

Region I - where 0 < x < a and U = 0

The eigenfunction is a linear combination of plane waves
traveling both left and right:



The energy eignevalue is:
iKx iKx
Be Ae

+ =
m
K
2
2 2

= c
Region II - where b < x < 0 and U = U
0

Within the barrier, the eigenfunction looks like this



and
Qx Qx
De Ce

+ =
m
Q
U
2
2 2
0

= c
Kronig-Penney Model
c

= + ) (
2
2
2 2
x U
dx
d
m

Kronig-Penney Model
(a+b) b 0 a a+b
U(x)
x
U
0

To satisfy Mr. Bloch, the solution in region III
must also be related to the solution in region II.
I II III
) ( b a ik
II III
e
+
=
Kronig-Penney Model
A,B,C, and D are chosen so that both the wavefunction
and its derivative with respect to x are continuous at
the x = 0 and a.
At x = 0...



At x = a...
) ( ) ( D C Q B A iK
D C B A
=
+ = +
) ( b a ik
II III
e
+
=
) (
) (
b a ik Qb Qb iKa iKa
e De Ce Be Ae
+
+ = +
( ) ( )
) ( b a ik Qb Qb iKa iKa
e De Ce Q Be Ae iK
+
=
Kronig-Penney Model
) ( cos cos cosh sin sinh
2
2 2
b a k Ka Qb Ka Qb
QK
K Q
+ = +
+
Result for E < U
0
:
To obtain a more convenient form Kronig and Penney considered the
case where the potential barrier becomes a delta function, that is, the
case where U
0
is infinitely large, over an infinitesimal distance b, but the
product U
0
b remains finite and constant.
0
2
U Q
and also goes to infinity as U
0
. Therefore:
2 2 2
0
) ( Lim Q K Q
U
~

Kronig-Penney Model
What happens to the product Qb as U
0
goes to infinity?
b becomes infinitesimal as U
0
becomes infinite.
However, since Q is only proportional to the square
root of U
0
, it does not go to infinity as fast as b goes to
zero.
So, the product Qb goes to zero as U
0
becomes
infinite.
As a results of all of this...
K Q
Qb
Qb Qb
>>

<<
1 cos
1 sin
Kronig-Penney Model
=
2
2
ba Q
P
ka Ka Ka
Ka
P
cos cos sin = +
Kronig-Penney Model
c
0 t 2t 3t
ka
ka
c
0 t t
Plot of energy versus
wavenumber for the
Kronig-Penney Potential,
with P = 3t/2.
Crucial to the
conduction process
is whether or not
there are electrons
available for
conduction.
Conductors, Insulators, and Semiconductors
Conductors, Insulators, and Semiconductors
Conductors, Insulators, and Semiconductors
Conductors, Insulators, and Semiconductors
doped
thermally
excited