Course Content

1. Elementary materials science

2. Electrical and thermal conduction
3. Elementary quantum mechanics
4. Modern theory of solids
(1) The hydrogen molecule
(2) The band theory of solids
(3) Semiconductors and their band structure
(4) Density of states and Fermi distribution (K4.5, 4.6)
(5) Metals and Fermi energy significance
(6) Phonons and lattice dynamics
5. Semiconductors
6. Semiconductor devices
7. Magnetic properties
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8. Optical properties
Concept of Density of States (DOS)

(a) In the solid there are N atoms and N extended electron wavefunctions from ψ1 all the way to
ψN. There are many wavefunctions, states, that have energies that fall in the central regions of
the energy band.
(b) The distribution of states in the energy band; darker regions have a higher number of states.
(c) Schematic representation of the density of states g(E) versus energy E.
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Definition of Density of States (DOS)

In solid-state and condensed matter physics, the density of states (DOS) of a

system describes the number of states (i.e., wavefunctions) per interval of
energy at a certain energy E that are available to be occupied by electrons.

dN
D( E ) =
dE

Electrons in 3D

E=
2 2
2m
(
k x + k y2 + k z2 )
What is DOS?

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Density of States (DOS)
In many cases, it is convenient to introduce wavefunctions that satisfy
periodic boundary conditions. We now require that wavefunctions to be
periodic in x, y, and z with period L. Thus

 ( x + L, y , z ) =  ( x , y , z )
and similarly for the y and z coordinates.

Wavefunctions satisfying the free particle Schrodinger equation and the

periodicity condition are of the form of traveling plane wave:
  
 ( r ) = exp( ik  r )

k

provided that the components of wavevector k satisfies

2 4
k x = 0,  ,  , ...
L L
2 4
k y = 0,  ,  , ...
L L
2 4
k z = 0,  ,  , ...
L L
2  n 2  n
Indeed exp( ikx ( x + L )) = exp( i ( x + L )) = exp( i x + i 2  n )) = exp( ikx x )
L L 4
Density of States (DOS)
In the ground state of a system of N free electrons, the occupied orbitals
may be represented as points inside a sphere in k space. The energy at
the surface of the sphere is the Fermi energy (outmost filled level); the
wavevectors at the Fermi surface have a magnitude kF such that
 2k F2
EF =
2m
There is one allowed wavevector, that is, one distinct triplet of quantum
number kx, ky and kz, for the volume element (2/L)3 of k space

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Density of States (DOS)
Therefore, in the Fermi sphere, the total number of orbitals is

4k F3 / 3 Vk F3
2 = 2 =N factor of 2 comes from two spin states
( 2 / L ) 3
3
1/ 3
 3 N 
2
Hence k F =   , which only depends on the particle concentration.
 V 
2/3
k   3 N 
2 2 2 2
Fermi energy EF = = 
F

2m 2m  V 
3/ 2
V  2mE 
On the other hand N= 2  2 
3   
3/ 2
dN V  2m 
So that DOS D( E ) = = 2 2  E1/ 2
dE 2   
3/ 2
D( E ) 1  2m 
DOS per unit volume: g( E ) = = 2 2  E1/ 2
V 2   
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DOS in a 3D Crystals
n1 n2 n3
kx = , n1 = 1, 2, 3, ... ky = , n2 = 1, 2, 3, ... kz = , n3 = 1, 2, 3, ...
L L L
4k 3
k-space volume of sphere in Vsphere =
3
Only positive integers for quantum numbers,
so only count 1/8 k-space sphere volume

One state exists per (/L)3 volume, therefore

the total number of states
1 4k 3 / 3 L3k 3
N=  2 =
8 ( / L )3 3 2
 2k 2
E=
2m
In three dimensions, the volume 3/ 2
dN dN dk V  2m 
defined by a sphere of radius n' and the D( E ) = = = 2  2  E1/ 2
positive axes n1, n2, and n3, contains all dE dk dE 2   
the possible combinations of positive
n1, n2, and n3 values. same results as in previous slide
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DOS in 2D, 1D ?
n1 n2
kx = , n1 = 1, 2, 3, ... ky = , n2 = 1, 2, 3, ...
L L

Each state (electron wavefunction) in the crystal, can be

represented by a box at n1, n2.
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Measuring Density of States

(a) High-energy electron bombardment knocks out an electron from the closed inner L shell
leaving an empty state. An electron from the energy band of the metal drops into the L shell to
fill the vacancy and emits a soft X-ray photon in the process.
(b) The spectrum (intensity versus photon energy) of soft X-ray emission from a metal involves
a range of energies corresponding to transitions from the bottom of the band and from the Fermi
level to the L shell. The intensity increases with energy until around EF where it drops sharply.
(c) and (d) contrast the emission spectra from a solid and vapor (isolated gas atoms)
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Boltzmann Classical Statistics
Boltzmann Distribution

𝐴
𝑁 𝐸 =
exp 𝐸/(𝑘𝐵 𝑇)

Boltzmann statistics for two

energy levels:

𝑁2 𝐸2 − 𝐸1
= exp −
𝑁1 𝑘𝑇

• If E2 − E1 ≫ kT, then N2 can be

orders of magnitude smaller than N1.
The Boltzmann energy distribution describes the • As the temperature increases, N2/N1
statistics of classical particles (in thermal
also increases. Therefore, increasing
equilibrium), when there are many more available
states than the number of particles. the temperature populates the higher
In this case, two particles having the same set of energy levels.
quantum numbers is negligible and we do not
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need to worry about the Pauli exclusion principle.
Fermi-Dirac (quantum) Statistics
Fermi-Dirac Distribution
E
1
f (E) =
exp( E − EF ) /(kT ) + 1
T2 > T1 • EF is the Fermi energy

T=0 • At T=0 K, f =1 if E < EF , and f

EF = 0 if E > EF
• Above absolute zero, f(E= EF)
T1 T2 (Boltzmann) = 0.5. We define the Fermi
energy as that energy for
f(E) which the probability of
0 1
/ 1
2 occupancy equals 0.5
The Fermi-Dirac function, f(E), describes
The Fermi-Dirac function,
the statistics f(E), describes
of electrons the statistics
in a solid. The of electrons
in a solid. The electrons interact with each other and the
electrons interact with each other and the
environment so that they obey the Pauili Exclusion Principle.
environment, so they obey the Pauli
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exclusion principle.
DOS Considering Fermi-Dirac Distribution

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Must-Know for This Lecture

• Density of states

• Fermi-Dirac distributions

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