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UNIT-3

BAND THEORY OF SOLIDS

INTRODUCTION
The free electron theory of metals assumes that a conduction electron in a
metal experiences a constant (or zero) potential and so completely free to move
within the metal. This theory successfully explained several properties like specific
heat, electrical conductivity, magnetic susceptibility etc., But it could not explain
why some solids are good conductors, and some other are insulators and semi
conductors.
Band theory of solids assumes that when an electron moves through the
crystal lattice, it experiences periodic potentials. This theory explained the
distinguish between metals, semi conductors and insulators.
BLOCH THEOREM
Metals and alloys are crystalline in nature. The conduction electrons can move
inside periodic +ve ion cores. We consider the variation of potential inside the
metallic crystal as shown in the figure. The potential is minimum at the +ve
ion sites and maximum between the two ions as shown in the figure.

The one dimensional Schrödinger equation for an electron moving in a constant


d 2ψ 2m
potential Vo is 2
+ 2 (E- Vo)ψ =0 ----------(1)
dx 
The periodic potential of an electron satisfy the equation
V(x) = V(x+a) ---------- (2) Where a is lattice constant.
Now the Schrödinger wave equation can be written as

Venkat Name of the Faculty: Mr D Pavan Kumar, Ms B


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d 2ψ 2m
+ 2 (E- V(x))ψ =0 -------------(3)
dx 2

The solution of this equation can be written as
ψ ( x) = u k (x)eikx ---------------(4)
The above equation is BLOCH FUNCTION in one dimension. In this Uk(x) = Uk(x+Na)
Where N is the no of atoms in a chain of length ‘L’. The solutions are plane waves
modulated by the function Uk(x).
The BLOCH FUNCTION has the property
ψ k(x+Na) = Uk(x+Na) eik(x+Na)
= Uk(x) eikx eikNa
ψ k(x+Na) = Ψ(x)eikNa ---------------(5)
The complex conjugate of above equation is
Ψk* (x+Na) =Ψ*(x)e-ikNa -----------------(6)
From (5) and (6)
ψ k(x+Na) Ψk* (x+Na)= Ψ(x)eikNa Ψ*(x)eikNa
ψ k(x+Na) Ψk* (x+Na)= Ψ(x) Ψ*(x)

This means the probability of finding the electron is same throughout the crystal.
From equation (5)
eikNa = 1
kNa=2n π
2 nπ
k= (n=0,1.2,3--------)
Na
N π
when n= , we have k= . This is the edge of first Brillouin zone.
2 a
NOTE:-The first Brillouin zone allows energy values lying in a region between
π π
k=+ and k=-
a a

ORIGIN OF ENERGY BANDS IN SOLIDS


♣ A solid contain a large number of atoms. In case of single isolated atom, there is a
single energy level.
♣ In an atom the electrons are tightly bound and have discrete energy levels. The
atoms are very close to each other.
♣ Due to close packing of atoms, the orbital’s of outer shell electrons overlap to
produce strong atomic forces. Due to this the no. of permissible energy levels
increases.

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♣ As the interatomic distance decreases the energy levels of one atom overlaps with
those of neighboring atoms.
♣ Hence in a solid the energy level corresponding to one quantum number splits up
into many closely spaced levels.
♣ A set of such closely spaced energy levels, is called an Energy Band.
♣ Overlapping of these bands occur for smaller equilibrium spacing (ro) . This is shown
in the figure.
♣ The electrons in the higher energy bands
of solids are important in determining
many physical properties of solids.
♣ The band corresponding to outermost
orbit is called conduction band
♣ The next inner band is called valence
band
♣ The gap between these two allowed bands is
called forbidden energy gap or energy gap
♣ The conduction band is vacant at 0k.
♣ According to the width of the gap between
the bands, all solids can be classified into 3 groups namely, metals, semi conductors
and insulators.

CLASSIFICATION OF MATERIALS INTO CONDUCTORS, SEMICONDUCTORS


AND
INSULATORS:-
In solids the gap between the two outermost allowed energy bands
depends on the equilibrium spacing between atoms. This band gap decreases with
decrease of equilibrium spacing. Thus we can classify the solids into conductors,

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semi conductors and insulators based on the band gap. .

♣ CONDUCTORS:
The conduction and valence band are overlapped each other. Free
electrons
already exists in the conduction band at room temperature, hence conductivity is
high. The resistivity increases with temperature.
Ex:- all metals.
♣ INSULATORS:
In insulators the valence electrons are bound very tightly to their parent
atoms. The conduction band is empty and the valence band is full and these bands
are separated by a large forbidden gap.
Ex:- The best example is diamond(energy gap is 7ev)
♣ SEMICONDUCTORS:
At 0K there are no free electrons in conduction band and Valence band is
completely filled. In these, the two bands are partially filled at room temperature.
The forbidden gap is small. When a small amount of energy supplied, the electrons
can easily jump from valence band to conduction band. The conductivity increases
with increase of temperature.
Ex:- Silicon and Germanium
CONCEPT OF EFFECTIVE MASS:-

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when an electron in a periodic potential is accelerated relative to the lattice in
an electric field or magnetic field then the mass of that electron is called effective
mass.
A free electron is identified as a charged particle of rest mass mo and charge
e. According to relativistic theory when the electron moves with a velocity v its
relativistic mass is given by
mo
m= v2
1−
c2
where v is velocity
c is velocity of light.
Let us consider an electron of mass m moving inside a crystal lattice of

eE
electric field E .The acceleration a= (since F=ma) is not a constant in the periodic
m*
lattice.
eE
Acceleration a= ----------- (1)
m*
The force acting on the electron is F=m*a ------------- (2)
According to debroglies hypothesis, a moving electron is associated with a
wave. The group velocity Vg is given by
dw d ( 2πϑ) dϑ
Vg = = =2 π
dk dk dk
E
)d(
⇒ Vg = h (since E=h ϑ)

dk
2π dE
=
h dk
1 dE
⇒ Vg = ----------- (3)
 dk
This relation is called dispersion relation.
Consider an external field E acting on an electron. The energy gained by an
electron in this time dt is given by dE = Fdx
= eEdx
dE = eEvdt -------------(4)
From eq(3) and (4) we get
1 dE
dE = eE dt
 dk

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dk eE
dt
=

------------- (5)

dv g d 1 dE
Acceleration a = = ( )
dt dt  dk

1 d 2E dk
a= X
 dtdk dk

1 d 2 E eE eE d 2 E
= X ⇒ a= ---------- (6)
dk 2   2 dk 2
Comparing equations (1) and (6) we get
eE eE d 2 E 1 1 d 2E
* =
⇒ * =
m 2 dk 2 m  2 dk 2

2
m = d 2E
*

dk 2
d 2E
The effective mass is thus determined by
dk 2

Variation of E with K:-


h2k 2
We know that E= . The variation of ‘E’ w.r.to ‘k’ as shown in
2m
the figure (a).The reciprocal of the value of curvature of E-K curve determines the
value of effective mass of electron.

Variation of V with K:-


It is clear that for k=0, the
velocity is zero. And as the value of k increases
the velocity increases and attains a maximum
value. At inflection point k=ko. Beyond this
π
velocity decreases and becomes zero at k=
a
Variation of m* with K:-
Near k=0,the effective
mass approaches to m. As the value of k
increases, m* increases and attains maximum
at the point of inflexion at k=ko. At this

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point a is zero and m* becomes infinity.
π
Above this point m* is –ve and k tends to ,it is decreases to small –ve value.
a
Note: The degree of freedom of an electron is defined by a factor
m m d 2 E 
fk = ∗ = 2  2 
m   dk 

♣ when fk=1, the electron behaves as a free electron.

KRONIG-PENNEY MODEL (MOTION OF ELECTRON IN A PERIODIC LATTICE):

Conclusions:

☼ Electrons are permitted to be in allowed bands separated by forbidden gaps.


☼ The width of allowed energy bands increases with α a .
☼ The width of forbidden gaps decreases with α a .
☼ When P → ∞ , the allowed energy bands reduces to a single energy level.

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n2h2
In this case E = . This equation shows that the energy levels are discrete
8ma 2
like a particle in a constant potential box.

For increasing P, electron is more attached to the positive ion. This situation
symbolizes the nature of the insulator.
P2
☼ When P → 0 , It is clear that Cos α a = Cos ka. Solving this condition we get E=
2m
So all the electrons are completely free to move within the crystal and all
energies are allowed to the electron which indicates the nature of conductor.

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☼ similarly the condition for Semi conductor can be obtained by suitably selecting
the values of P.
BRILLOUIN ZONES:
Using the equation
P
Sin αa + Cos αa = Coska , we can plot E
αa
as a function of k as shown in the figure.

♣ From the figure it is clear that the energy


of electron is continuously increasing
from k = 0 to π
a.
♣ The RHS of the above equation becomes
+1 or -1 for values of k = ± nπ
a and hence
discontinuity appears in the graph at
k = ± nπ
a.
♣ The energy spectrum consisting allowed
Regions and forbidden regions.
♣ The allowed Zone extended from
-π π
a to + a . It is First Brillouin Zone.
♣ After a discontinuity in energy, called
Forbidden gap, another allowed zone
extended from - π π π π
a to -2 a & a to 2 a .
This is known as Second Brillouin Zone.

♣ In the same way further Brillouin Zones will be continued.

Venkat Name of the Faculty: Mr D Pavan Kumar, Ms B

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