PYL 102
Wednesday, Sept. 25, 2024
Kronig Penney model
Band Theory of Solids
• The essential feature of the band theory is that the allowed
energy states for electrons are nearly continuous over
certain ranges, called energy bands, with forbidden energy
gaps between the bands.
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• Consider initially the known wave functions of two hydrogen atoms far
enough apart so that they do not interact.
Interaction of the wave functions occurs as the atoms get closer
Symmetric
Antisymmetric
An electron in the symmetric state has a nonzero probability of being halfway between the two atoms,
while an electron in the antisymmetric state has a zero probability of being at that location 3
• In the symmetric case the binding energy is slightly
stronger resulting in a lower energy state.
• Thus there is a splitting of all possible energy levels
(1s, 2s, and so on).
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Potential energy of an isolated atom
1 𝑒2
𝑈 𝑟 =−
4𝜋𝜖0 𝑟
U (r)
PE
V(x)
a a
0
x=0 a 2a 3a x=L
Kronig-Penney Model
• Kronig and Penney assumed that an electron experiences
an infinite one-dimensional array of finite potential wells.
• Each potential well models attraction to an atom in the
periodic structure, so the size of the wells must correspond
roughly to the lattice spacing.
I II
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K
K
Bloch's theorem states that solutions to the Schrödinger equation in a
periodic potential can be expressed as plane waves modulated
by periodic functions (crystal potential here).
Since the electrons are not free their energies are less than
the height V0 of each of the potentials, but the electron is
essentially free in the region 0 < x < a, where it has a wave
function of the form
where the wave number k is given by the usual relation:
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Tunneling • In the region between a < x < a + b the electron can
tunnel through and the wave function loses its oscillatory
solution and becomes that of an evanescent wave
Boundary conditions: Field continuity and periodic structure to solve for A,B,C and D coefficients
Ψ𝐼 (𝑥 = 0) = Ψ𝐼𝐼 (𝑥 = 0) Ψ𝐼 (𝑥 = 𝑎) = Ψ𝐼𝐼 (𝑥 = −𝑏)
𝑑Ψ𝐼 𝑑Ψ𝐼𝐼 𝑑Ψ𝐼 𝑑Ψ𝐼𝐼
(𝑥 = 0) = (𝑥 = 0) (𝑥 = 𝑎) = (𝑥 = −𝑏)
𝑑𝑥 𝑑𝑥 𝑑𝑥 𝑑𝑥
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• Matching solutions at the boundary:
Right-hand-side of equation is bounded −1< cos(Ka) <1
While on the left-hand-side of equation is not bounded within ±1.
Therefore, in order to have non-trivial solution of equation, the
parameter k or ultimately the electron energy E only has certain
allowed values, while other values are forbidden. This gives an
explanation of allowed and forbidden energy bands.
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Allowed energy band: 1
Forbidden energy band: >1
• Plotting this it is observed there exist restricted (shaded) forbidden
zones for solutions.
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The Forbidden Zones
Plot of the left side of Equation
versus ka for κ2ba / 2 = 3π / 2.
Allowed energy values must
correspond to the values of k for
for which the plotted
function lies between -1 and +1.
Forbidden values are shaded in light
blue. (b) The corresponding plot of
energy versus ka for κ2ba/2 = 3π/2,
showing the forbidden energy zones
(gaps).
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Differences between the Kronig-Penney model and the single
potential well
❑ For an infinite crystal structure (translation periodic lattice) the
allowed energies within each band are continuous rather than
discrete. In a real crystal the lattice is not infinite, but even if
chains are thousands of atoms long, the allowed energies are
nearly continuous.
❑ In a real three-dimensional crystal it is appropriate to speak of
a wave vector k The allowed ranges for kconstitute what are
referred to in solid state theory as Brillouin zones.
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❑In a real crystal the potential function is more complicated
than the Kronig-Penney squares. Thus, the energy gaps
are by no means uniform in size. The gap sizes can be
changed by the introduction of impurities or imperfections
of the lattice.
❑These facts concerning the energy gaps are of
paramount importance in understanding the electronic
behavior of semiconductors.
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Band Theory and Conductivity
• Band theory helps us to understand what makes a conductor,
insulator, or semiconductor.
1) Good conductors like copper can be understood using the free
electron
2) It is also possible to make a conductor using a material with its
highest band filled, in which case no electron in that band can
be considered free.
3) If this filled band overlaps with the next higher band, however
(so that effectively there is no gap between these two bands)
then an applied electric field can make an electron from the
filled band jump to the higher level.
• This allows conduction to take place, although typically with slightly
higher resistance than in normal metals. Such materials are known
as semimetals.
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Valence band
0
semi
metal
conductor Insulator
Energy
EC
EC Fermi energy
EC
EC
Valence bands
