7) SSP 5

fiziks
Institute for CSIR‐UGC JRF/NET, GATE, IIT‐JAM, GRE in PHYSICAL SCIENCES
5. Origin of Energy Bands

The failure of the free electron model is due to the over simplified assumption that a
conduction electron in a metal experiences a constant or zero potential due to the ion
cores and hence is free to move about crystal.
Now the periodic potential described below forms the basis of the band Theory of solids.
The behavior of an electron in this potential is describe by constructing the electron wave
functions using one-electron approximates.
As we shall discuss later, the motion of an electron in a periodic potential yields the
following results.
(a) There exist allowed energy bands separated by V ( x)
forbidden region or band gap. a
• • •
(b) The electronic energy function E(K) is
periodic in the wave vector K
In the free electron Theory E varies with K
2
k2
EK =
2m
The Block Theorem
The 1-D Schrödinger equation for an electron moving in a constant potential V0 is
d 2ψ 2m
+ 2 (E − V0 )ψ = 0 . The solution ψ(x) = e±ikx
dx 2
For periodic potential with period equal to the lattice constant a we have
ψ(x) = e± ikx Uk(x) where Uk = Uk (x + a)
Note: Let g(x) and f(x) be two real and independent solution to the second order
differential The general equation can be written as ψ(x) = A f(x) + B g(x)
dg (x ) df ( x )
while f (x ) − g (x ) = constant
dx dx
In three dimensions, the block Theorem is expressed as
ψ k ( r ) = eik ⋅r uk ( r ) , ψ k ( r ) = eikr
Thus the wave function becomes the one of a free electron.
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fiziks, H.No. 23, G.F, Jia Sarai, Anand Institute of Mathematics,
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fiziks
The Kronig-Penney Model

This model illustrates the behaviour of electrons in a periodic potential by assuming a
relatively simple one-dimensional model of periodic potential as shown figure.
V ( x)
↑
V0
V=0
−b 0 a
For this potential write down the Schrödinger wave equation and its general solution with
taking potential constant finally. We get
sin αa mV0 ba
P⋅ + cos αa = cos ka where P =
αa 2
which is a measure of the area V0b of the potential barrier. Thus increasing P has the
physical meaning of bonding an electron more strongly to a particular potential well
1
sin α a + cos α a
αa
+1
− 3π −π o π 3π 4π
− 4π − 2π 2π αa→
α2 2
π2 2
We know that E = = n2
2m 2ma 2
It may be noted that since α2 is proportional to the energy E the abscissa is a measure of
the energy. The following conclusion may be drawn from figure.
(i) The energy spectrum of the electrons consists of alternate regions of allowed energy
bands (solid lines on abscissa) and forbidden energy band (broken lines)
(ii) The width of the allowed energy bands increases with αa or the energy
(iii) The width of particular allowed energy band decreases with increase in value of P.

fiziks
Figure- Allowed (shaded) and forbidden (open) energy ranges as a function of P
O
P 1 4π
← →
4π P
Energy Verses Wave-Vector relationship
The energy E is also an even periodic function of k with period of 2π/a i.e k = ± nπ/a
l
dn = dk
2π
1 dE
Velocity is v = .
dk
5.1 Concept Effective Mass and Holes
In one dimension, an electron with wave-vector k has group velocity
dω 1 dE
v= = (i)
dk dk
If an electric field ε acts on the electron, then in time δ t . It will do work
δ E = force times distance = −eε vδ t (ii)
dE
But δE = δ k = vδ t . (iii)
dk
So, comparing equation (ii) with (iii), we have
eε dk
δk = − δ t , or = −eε (iv)
dt

fiziks
dk
In terms of force F , =F E
dt
1
Generalising to three dimensions: v = ∇k E
v
d d d dk
where ∇ k = iˆ + ˆj + kˆ and =F
dk x dk y dk z dt
dω 1 dE m*
From equation (i) v = = ,
dk dk
dv 1 d 2 E 1 d 2 E dk
Differentiating with respect to time = =
dt dkdt dk 2 dt
k
dk π π
But from equation (iv), =F −
dt a a
dv 1 d 2 E
So = 2 F
dt dk 2
dv 1
But from Newton’s equation we expect = F
dt m
1 1 d 2E
which leads us to define an effective mass = 2
m* dk 2
That is
The dynamics of electrons is modified by the crystal potential;
The effective mass depends on the curvature of the bands;
Flat bands have large effective masses;
Near the bottom of a band, m* is positive, near the top of a band, m* is negative.

fiziks
Hole Concept
Hole wavevector: The total k of a full band is zero: if we remove an electron with
wavevector ke the total k of the band is k h + k e = 0 ⇒ k h = − ke
Hole energy: Take the energy zero to be the top of the valence band. The lower the
electron energy, the more energy it takes to remove it; thus
Eh ( kh ) = − Ee ( ke )
But bands are usually symmetric, E ( k ) = E ( −k )
So Eh ( kh ) = Eh ( − kh ) = − Ee ( ke )
1
Hole velocity: In three dimensions vh = ∇ k Eh
h h
But k h = − ke So ∇ kh = −∇ ke
1
and so vh = − ∇ ke ( − Ee ) = ve
The group velocity of the hole is the same as that of the electron.
Hole effective mass: The curvature of E is just the negative of the curvature of − E ,
So mh* = −me*
Note that this has the pleasant effect that if the electron effective mass is negative, as it is
at the top of the band, the equivalent hole has a positive effective mass.
Hole dynamics
dke
We know that = −e ( ε + ve × B ) ,
dt
Substituting kh = − ke and vh = ve gives
dkh
= e ( ε + vh × B )
dt
Exactly the equation of motion for a particle of positive charge.
Under an electric field, electrons and holes acquire drift velocities in opposite directions,
but both give electric current in the direction of the field.


7) SSP 5

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fiziks

Institute for CSIR‐UGC JRF/NET, GATE, IIT‐JAM, GRE in PHYSICAL SCIENCES

5. Origin of Energy Bands

The Kronig-Penney Model

Head office: Branch office:

Figure- Allowed (shaded) and forbidden (open) energy ranges as a function of P

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But bands are usually symmetric, E ( k ) = E ( −k )

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