Semiconductor Physics: 2.1 Basic Band Theory
Semiconductor Physics: 2.1 Basic Band Theory
Semiconductor Physics
This course requires that you must be familiar with some solid state physics including a working knowledge of
thermodynamics and quantum theory.
The free electron gas model is a paradigm for the behavior of electrons in a crystal, you should be thoroughly
familiar with it.
In case of doubt, refer to the Hyperscript "MaWi II" – which, however, is in German.
In the following, the essentials of the model are repeated – briefly, without much text. If you have serious problems
with the topic already here, you do indeed have a problem with this course!
The free electron gas model works with a constant potential. This is, of course, a doubtful approximation; essentially
only justified because it works – up to a point.
Approximations: Constant potential U = U0 = 0 within a crystal with length L in all directions; U = ∞ outside; only
one electron is considered.
ψ(x + L) = ψ(x)
k = wavevector
= (kx, ky, kz )
i = (–1)1/2
A somewhat more general form for crystals with unequal sides can be found in the link.
There are infinitely many solutions, and every individual solution is selected or described by a set of the three quantum
numbers nx, ny, nz . The solution ψ describes a plane wave with amplitude (1/L)3/2 moving in the direction of the wave
vector k.
Next, we extract related quantities of interest in connection with moving particles or waves:
The wavelength λ of the "electron wave" is given by
2π 2π
λ = =
|k| k
p = ·k
From this and with m = electron mass we obtain the velocity v of the electron to be
p ·k
v = =
me me
The numbers nx, ny, nz are quantum numbers; their values (together with the value of the spin) are characteristic for
one particular solution of the Schrödinger equation of the system. A unique set of quantum numbers (alway plus one of
the two possibilities for the spin) describes a state of the electron
Since these quantum numbers only appear in the wave vector k, one often denotes a particular wave function by
indexing it with k instead of nx, y, z because a given k vector denotes a particular solution or state just as well as
the set of the three quantum numbers.
In other words, in a formal, more abstract sense we can regard the wave vector as a kind of vector quantum number
designating a special solution of the Schrödinger equation for the given problem.
Since in the present case the total energy E is identical to the kinetic energy Ekin = ½mev2 = ½p2/me, we have
2 · k2
E =
2me
2
2 π 2 n 2
E = · ·
x + ny2 + nz 2
2me L
This is the first important result: There are only discrete energy levels for the electron in a box with constant potential
that represents the crystal.
This result (as you simply must believe at this point) will still be true if we use the correct potentials, and if we
consider many electrons. The formula, however, i.e. the relation between energy and wave vectors may become
much more complicated.
The boundary conditions chosen and the length L of the box are somewhat arbitrary. We will see, however, that they do
not matter for the relevant quantities to be derived from this model.
Density of States
Knowing the energy levels, we can count how many energy levels are contained in an interval ∆E at the energy E. This
is best done in k-space or phase space.
For the free electron gas, in phase space a surface of constant energy is
a sphere, as schematically shown in the picture.
Any "state", i.e. solution of the Schroedinger equation with a specific k,
occupies the volume given by one of the little cubes in phase space,
corresponding to the discrete states just discussed.
The number of little cubes fitting inside the sphere at energy E thus is the
number of all electronic states ψ up to E.
Since every state (characterized by its set of quantum numbers nx, ny,
nz ) can accommodate 2 electrons (one with spin up, one with spin down),
the total number of electrons that can occupy states up to E is twice the
number of little cubes; let this number (that includes the spin degeneracy)
be Ns(E).
Looking just at the energy, it is clear that at higher energies there are more states available. Counting the number of
little cubes just in an energy interval E, E + ∆E corresponds to taking the difference of the numbers of cubes
contained in a sphere with "radius" E + ∆E and E.
We thus obtain the density of states D(E) as
Ns(E +
1 1 dNs 1 dNs
∆E) – Ns(E) = =
D(E) = · ·
·
V V dE L3 dE
∆E
Note that D(E) is a density both with respect to E and to V = L3 (= volume of the crystal).
The final formula is
The derivation of this formula and more to densities of states (including generating some numbers) can be found in
the link.
Some important points are:
Carrier Statistics
We have the number of energy states for a given energy interval and want to know how many (charge) carriers we will
find in the same energy interval in thermal equilibrium. Since we want to look at particles other than electrons too, but
only at charged particles, we use the term "carrier" here.
In other words, we want the distribution of carriers on the available energy levels satisfying three conditions:
The Pauli exclusion principle: There may be at most 2 carries per energy state (one with spin "up", one with spin
"down"), not more.
The equilibrium condition: Minimum of the appropriate thermodynamic potential, here always the free
Enthalpy G (also called Gibbs energy).
The conservation of particles (or charge) condition; i.e.constant number of carriers regardless of the distribution.
The mathematical procedure involves a variation principle of G. The result is the well-known Fermi–Dirac distribution
f(E,T):
f(E,T) = probability for occupation of (one!) state at E for the temperature T
f(E, T) =
E – EF
exp
+ 1
kT
If you are not very familiar with the distributions in general or the Fermi distribution in particular, read up on it in the
(German) link.
This is the "popular" version with the Fermi energy EF as a parameter. In the "correct" version, we would have the
chemical potential μ instead of EF.
It contains a convenient definition of the Fermi energy: The energy where exactly half of the available levels are
occupied (or would be occupied if there would be any!) is the Fermi energy:
1
f(E = EF) =
2
E – EF
fB(E,T) ≈ exp
–
kT
In this case the exclusion principle is not important because there are always plenty of free states around – the
electrons behave akin to classical particles.
This leads to the final formula for the incremental number or density of electrons, dn, in the energy interval E, E + ∆E
(and, of course, in thermodynamic equilibrium).
In words: Formula
This is an extremely important formula, which is easily generalized for almost everything. The number (or density) of
something is given by the density of available places times the probability of occupation.
This applies to the number of people found in a given church or stadium, the number of photons inside a "black
box", the number of phonons in a crystal, and so on.
The tricky part, of course, is to know the probabilities or the distribution function in each case. However, if we do
not consider church goers or soccer fans, but only physical particles (including electrons and holes, but also
"quasi-particles" like phonons, excitons, ...), there are only two distribution functions (and the Boltzmann
distribution as an approximation): The Fermi-Dirac distribution for Fermions, and the Bose-Einstein distribution for
Bosons. Mother nature here made life real easy for physicists.
Since all available electrons must be somewhere on the energy scale, we always have a normalization condition for the
total electron density n:
Questions
Quick Questions to 2.1.1