21PYB102J Unit 1 Full PPT Notes

DEPARTMENT OF PHYSICS AND NANOTECHNOLOGY
SRM INSTITUTE OF SCIENCE AND TECHNOLOGY
21PYB102J –Semiconductor Physics and Computational Methods
1
21PYB102J Module-I Lecture-1
Classical free electron theory of metals
This theory was developed by Drude and Lorentz in 1900 and hence is
also known as Drude-Lorentz theory.
According to this theory, a metal consists of electrons which are free to

move about in the crystal like molecules of a gas in a container.
Mutual repulsion between electrons is ignored and hence potential

energy is taken as zero.
Therefore the total energy of the electron is equal to its kinetic energy.
2
21PYB102J Module-I, Lecture-1
The classical Free Electron Theory of Metals
Postulates :
(a). In an atom electrons revolve around the nucleus and
a metal is composed of such atoms.
(b). The valence electrons of atoms are free to move

about the whole volume of the metals like the molecules
of a perfect gas in a container. The collection of valence
electrons from all the atoms in a given piece of metal
forms electrons gas. It is free to move throughout the
volume of the metal
(c) These free electrons move in random directions and

collide with either positive ions fixed to the lattice or
other free electrons. All the collisions are elastic i.e.,
there is no loss of energy.
3
21PYB102J Module-I, Lecture-1
(d). The movements of free electrons obey the laws
of the classical kinetic theory of gases.
(e). The electron velocities in a metal obey the

classical Maxwell – Boltzmann distribution of
velocities.
(f). The electrons move in a completely uniform

potential field due to ions fixed in the lattice.
(g). When an electric field is applied to the metal, the

free electrons are accelerated in the direction
opposite to the direction of applied electric field.
4
Success of classical free electron theory:
(1). It verifies Ohm’s law.
(2). It explains the electrical and thermal conductivities

of metals.
(3). It derives Wiedemann – Franz law. (i.e., the relation

between electrical conductivity and thermal
conductivity)
(4). It explains optical properties of metals.
5
Drawbacks of classical free electron theory:
The phenomena such a photoelectric effect, Compton effect
and the black body radiation couldn’t be explained by
classical free electron theory.
According to the classical free electron theory the value of

specific heat of metals is given by 4.5 Ru is the Universal gas
constant whereas the experimental value is nearly equal to
3Ru .
Also according to this theory the value of electronic specific

heat is equal to 3/2 Ru while the actual value is about 0.01Ru
only.
Electrical conductivity of semiconductor or insulators
couldn’t be explained using this model.
Though K/σT is a constant (Wiedemann – Franz Law)

according to the Classical free electron theory, it is not
a constant at low temperature.
Ferromagnetism couldn’t be explained by this theory.

The theoretical value of paramagnetic susceptibility is
greater than the experimental value.
7
Mean free path
The average distance traveled by an electron between two
successive collisions inside a metal in the presence of applied
field is known as mean free path.
Relaxation Time
The time taken by the electron to reach equilibrium position
from its disturbed position in the presence of an electric field
is called relaxation time.
Drift velocity
In the presence of electric field, in addition to random
velocity there is an additional net velocity associated with
electrons called drift velocity.
Due to drift velocity, the electrons with negative charge move
opposie to the field direction.
8
Quantum free electron theory
Classical free electron theory could not explain many

physical properties.
In 1928, Sommerfield developed a new theory applying

quantum mechanical concepts and Fermi-Dirac statistics to
the free electrons in the metal. This theory is called quantum
free electron theory.
Classical free electron theory permits all electrons to gain

energy. But quantum free electron theory permits only a
fraction of electrons to gain energy.
21PYB102J Module-I Lecture-1 9

According to Quantum mechanics moving particles has some
sort of wave motion
Then wavelength λ=h/p (De-Broglie wavelength)
To characterize moving particle having wave motion-(ψ)- wave

function is introduced
According to quantum theory of free electrons energy of a free

electron is given by
En = n2h2/8mL2
• According to quantum theory of free electrons the electrical
conductivity is given by
σ = ne2T/m
10
Merits of quantum free electron theory
1. It successfully explains the electrical and thermal

conductivity of metals.
2. We can explain the Thermionic phenomenon.
3. Temperature dependence of conductivity of metals can be

explained by this theory.
4. It can explain the specific heat of metals.
5. It explains magnetic susceptibility of metals.

11
Demerits of quantum free electron theory
1.It is unable to explain the metallic properties of exhibited

by only certain crystals
1. Failed to give difference of metals/semiconductors/

insulators
3. It is unable to explain why the atomic arrays in metallic

crystals should prefer certain structures only
12
21PYB102J –Semiconductor Physics
LECTURE 2
DENSITY OF STATES
ENERGY BANDS IN SOLIDS
1
DENSITY OF STATES
Definition: Density of States Z (E) dE is defined as the number

of available electron states per unit volume in an energy interval
(dE).
To find the number of energy levels in a cubical metal piece and to

find number of electrons that can be filled in a given energy level, let
us construct a sphere of radius ‘n’ in the space.
2
The sphere is further divided in to many shells and each of this shell
represents a particular combination of quantum numbers (nx, ny, and
nz) and therefore represents a particular energy value.
Let us consider two energy values E and E + dE. The number of
energy states between E and E + dE can be found by finding the
number of energy states between the shells of the radius n and n + Δn,
from the origin.
The number of energy states within the sphere of radius n = 4/3 π n3

Since nx, ny, and nz will have only positive values, we have to take
only one octant of the sphere (i.e) 1/8 th of the sphere volume.
3
The number of available energy states within the sphere of radius
n = 1/8 [4/3 π n3]
Similarly the number of available energy states within the sphere of
radius
n + dn = 1/8 [4/3 π (n+dn)3]

The number of available energy states between the shells of radius n
and n + dn (or) between the energy levels
E and E + dE = 1/8 [4/3 π (n+dn)3- 4/3 π n3 ]
The number of available energy states between the energy interval

(E and E+dE = N(E)dE)
N(E)dE = 1/8 X 4/3 π [n3+dn3+3n2dn+3dn2n- n3] 4

N(E)dE
N(E)
dE
N(E)dE
5
N(E)d
N(E)dE
E
N(E)dE
N(E)dE
6
N(E)dE
N(E)dE
N(E)dE
N(E)dE
N(E)dE
7
N(E)dE
(8m)3/2 = (8m)1 (8m)1/2
= 4 × 2m (4 × 2m)1/2
Eq. (6) can be written as
= 4 × (2m)1 (22 × 2m) ½
= 4 × 2 × (2m)3/2
= 8 × (2m)3/2
(7)
Density of states is given by the number of energy states per unit volume Z(E)dE
(8)
Density of states is given by the number of energy states per unit volume Z(E)dE
▪ This is the expression for the density of states in energy between E and E+dE
▪ It is used to calculate carrier concentration in metals and semiconductors

Energy bands in solids

11
THE KRONIG - PENNEY

MODEL
21PYB102J Module-I - Lecture-3
1
Fig. 1 and Fig 2 . One dimensional periodic potential distribution
for a crystal
2 ELECTRON IN A PERIODIC FIELD OF A CRYSTAL (THE

KRONIG - PENNEY MODEL)
For the treatment of our problem, a periodic repetition of the potential well of Fig.3, i.e.,
a periodic arrangement of potential wells and potential barriers, is most probably very close to
reality and is also best suited for the calculation. Such a periodic potential is shown in Fig. 3 for
the one-dimensional case.
Fig. 3. Ideal periodic square well potential used by Kronig and Penney.
Although this model is highly artificial, yet it illustrates many of the characteristic features of the
behaviour of electrons in a periodic lattice. The wave functions associated with this model can

be calculated by solving Schrodinger equations for the two regions I and II. The time-
independent Schrodinger equation takes the following forms for the two regions
+ E = 0; for (10)
And 0<x<a
+ (E- ) = 0; (11)
for –b < x < 0
Making use of Bloch’s theorem, the solution can be written in the form
(x) = (12)
(x)
Assuming that the total energy E of the electron is less than the potential energy , we define
two real quantities α and β such that
= (13)
and -E) (14)
=
Thus
= 0; for (15)
0<x<a
= 0; for – (16)
b<x<0
The solution that will be appropriate for both the regions suggested by Bloch is of the
form
(x) = (x) (17)
On differentiating this equation, one gets

= +
and = + –
i.e., -
Substituting these values, we get
+2iK =0; (18)

f
+( or
0
and +2iK <x< = 0; for (19)
-b<x<0
-(
where represents the (x) in the interval 0<x<a and the value of (x) in the
value of interval -b<x<0.
The solution of the differential Eqn. (18) is of the form
=m and =
Substituting these values in Eqn. (18), we get
=0
m=
m = -iK ± iα
i.e., = -iK + iα = i(α - K)

and = -iK - iα = -i(α + K)
Thus the general solution is
=A +B
=A +B (20)
Where A and B are constants.

Similarly Eqn. (19) can be written
as
+ 2iKm – ( +
)=0
m=
i.e., = -iK + β = (β - iK)

m = -iK ± iβ
and = -iK - β = -
(β + iK)
Thus =C +D
=C +D (21)
Where C and D are constants. The values of the constants A, B, C and D can be obtained by
applying the boundary conditions.
= ; =
and = ; =
Applying these conditions, we get
(i) (A + B) = (C + D) (22)
(ii)

=
i.e., i(α – K)A – i(α+K)B = (β – iK)C – (β +iK)D (23)
(iii) A +B =C +D (24)
(iv)
i.e.,
= (25)
Eqn. 22,23,24 and 25 will have non- vanishing solutions if and only if the determinant of the
coefficients A, B,C and D vanishes. This requires that
1 1 1 1
i(α-K) -i(α-K) (β-iK) -(β-iK) =0
ei(α-k)a e-i(α+k)a e-(β-iK)b e(β+iK)b
i(α-K) ei(α-k)a -i(α-K) e-i(α+k)a (β-iK) e-b(β-iK)b -(β-iK) e(β+iK)b
Thus the solution of the determinant (Eqn. 25) is
(26)
Eqn. (26) is complicated but a simplification is possible. Kronig and Penney considered the
possibility that remains finite. Such a function is called delta function. Under these
circumstances, and as .
Hence Eqn. (26) becomes

Since
Substituting this in the above equation, we get
Where
ie., (27)
The term is called the barrier strength. The term in Eqn. (27) is sometimes referred as
the scattering power of the potential barrier. It is a measure of the strength with which electrons
in a crystal are attracted to the ions on the crystal lattice sites. Also
or
and (28)
Eqn. (27) is a condition of the existence of a solution for the electron wave function.
There are only two variables in Eqn. (27), namely and K. The right hand side of Eqn.
(27) is bounded since it can only assume values between +1 and -1. If we plot the left-hand side
of this equation against , it will be possible to determine those value of (and
hence
energy) which are permissible; that is, permit to take values between +1 and -
1. This has been plotted in Fig.4.
Fig. 4. Plot of =cosKa with P =3π/2.
3.Quasifree-Electron Approximation: Density of States

Function
1. Inferences
1. The permissible limit of the term lies between +1 to -1. By varyin
2. g αa, a wave mechanical nature could be plotted as shown in Fig. 5, the shaded
portion of the wave shows the bands of allowed energy with the forbidden region as
unshaded portion.

Discrete energy of the particle – states Insulating nature of solids
Special Case :
(ii) Consider P = 0 then Equation 28 becomes
The above equation indicates kinetic energy of particles states

are conducting nature of solid. (i.e) Particle is completely free
and no energy levels exist
SOLVING PROBLEMS

1. The electrical resistivity of copper at 27⁰ C is 1.72 x 10-8 Ohm m.
Compute its thermal conductivity if the Lorentz number is 2. 26 x 10-8 W
Ohm K-2
2
2. Calculate the drift velocity of electrons in copper and current density in
wire of diameter 0.16 cm which carries a steady current of 10 A. Given n
= 8.46 × 1028 m–3.

3. Find the lowest energy of an electron confined in one dimensional
potential box separated by distance 0.1 nm.
4
4. An electron is bound in one dimensional infinite well of width 1 x 10-10m.
Find the energy value in the ground state, first and second excited states.
5
5. Find the least energy of an electron moving in one-dimensional
potential box (infinite height) of width 0.05nm.

E-k diagram – Basic concepts - Direct

and Indirect band gap
Concept of phonons- Concept of
Brillouin Zone
1
E-K Diagram
⮚ The conventional band diagram shows the band gap energy only.
⮚ To know more electrical and optical properties of semiconductor material
we need to know E-K diagram.
⮚ An E-K diagram shows characteristics of particular semiconductor
material.
⮚ It shows the relationship between energy and momentum of available
states for electron in the crystal.
⮚ K being the momentum and E as the energy from a mathematical point of
view K is the wave vector.
⮚ The E-K diagram of semiconductor is obtained by solving the
Schrodinger’s equation.

Bloch Theorem
▪ Most of the semiconductors are in crystalline form, i.e the atoms are
arranged in periodic manner .
▪ The motion of electron in a crystal is governed by the laws of quantum
mechanics .
▪ If we have one electron and one proton system like hydrogen atom it is
easy to solve Schrodinger equation .
▪ But in solid there are large number of atoms and electrons present, so its
very difficult to solve the Schrodinger equation .
▪ If we consider a one dimensional periodic lattice and the potential energy
(PE) of a moving electron depends on its position inside the lattice, but
the PE is said to be periodic in nature by F . Bloch, and the probability of
finding a electron is also periodic, the wave -function associated with
electron is also periodic in nature .
▪ Since the probability of finding electron is equal to |Ψ| 2

Schrödinger’s one-Dimensional time independent wave equation
Bloch postulated that the potential (V) inside the crystal is periodic,
so V can be written as V(x) for one dimensional lattice.
Again the periodic potential V(x) can be written as by means of
lattice constant V(x+a)
i.e V(x) = V (x+a)--------(2)
Bloch also postulated that the wave function of an electron moving in
a periodic lattice is periodic and which is given as
𝜓𝑘(𝑥) = 𝑒𝑖𝑘𝑥 𝑢𝑘(𝑥)---------(3), where 𝑢𝑘(𝑥) = 𝑢𝑘(𝑥 + 𝑎) (periodicity of
crystal)
If we substitute the eqs 2 & 3 in eq 1 one can get the solution for the
Schrödinger’s time independent equation by Numerical and analytical
methods
From the above equation if we plot energy Eigen values vs wave

vector K will give the E-K diagram So the energy Eigen values are
periodic in k space

Periodic zone Extended Zone

Reduced zone scheme :
⮚ In this scheme the first Brillouin zone is shown since the E-K diagram is
periodic, it is sufficient to restrict to first zone in the reduced scheme.
⮚ If we know the energy values of first zone with respect to K then we know
every where because energy Eigen values are periodic .
⮚ In many of optoelectronic text books the reduce zone scheme is shown.

What are the significance of E-K diagram
⮚ No theoretical study, experimentation and technological
application can take place without E-K diagram.
⮚ This diagram indicates the band gap Eg which is the difference in
energy between top of the valance band and bottom of the
conduction band.
⮚ This diagram demonstrate electron (hole) mobility.
⮚ This diagram explains electron (hole) effective mass.
⮚ This diagram indicate how the electron states are equally spaced in
K-space.
⮚ This diagram clearly shows direct vs indirect band gap.
We know
P=ℏk
Indirect BG Direct BG
A direct recombination occurs with the release of energy equals to energy

difference between two levels such as Eg .The probability of radiative
recombination is high and hence direct bandgap semiconductors are used in
optical sources
Due to relative difference in momentum , first the momentum is conserved by

release of energy only after both the Momentum align themselves. The
probability of radiative recombination is comparatively low.
Direct and Indirect band gap semiconductors
▪ We know the relation between energy and wave number for an one
dimensional lattice. In real crystals the E – k relationship is much more
complicated.
▪ In crystals the interatomic distances and internal potential energy
distribution vary with direction of the crystal.
▪ Hence the E – K relationship and energy band formation depends on the
orientation of the electron wave vector to the crystallographic axes.
▪ In few crystals like GaAs, the maximum of the valence band occurs at the
same value of K as the minimum of the conduction band.
▪ This is called direct band gap semiconductor.
▪ In few semiconductors like Si the maximum of the valence band does not
always occur at the same K values the maximum of the conduction band.
This we call indirect band gap semiconductor.
▪ In direct band gap semiconductors the direction of motion of an electron
during a transition across the energy gap, remains unchanged.
▪ Hence the efficiency of transition of charge carriers across the band gap is
more in direct band gap than in indirect band gap semiconductors.

Direct Band-gap Semiconductor Indirect Band-gap Semiconductor
1. A direct band-gap (DBG) 1. A indirect band-gap (DBG)

semiconductor is one in which semiconductor is one in which
the maximum energy level of the the maximum energy level of the
valence band aligns with the valence band are misaligned
minimum energy level of the with the minimum energy level
conduction band with respect to of the conduction band with
momentum. respect to momentum.
2. In a DBG semiconductor, a 2. Due to a relative difference in
direct recombination takes place the momentum, first, momenta
with the release of the energy align themselves, a
equal to the energy difference recombination occurs
between the recombining accompanied with the release of
particles. energy.
3. The efficiency factor of a DBG 3. The efficiency factor of a IBC
semiconductor is higher. semiconductor is lower.
4. Example of DBG semiconductor 4. Examples of IBG
materialis Gallium Arsenide semiconductors are Silicon and
(GaAs). Germanium.
5. DBG semiconductors are always 5. The IBG semiconductors cannot
preferred over IBG for making be used to manufacture optical
optical sources. sources.
6. The probability of a radiative 6. The probability of a radiative
recombination is high. recombination is comparatively
low.

CONCEPT OF PHONONS

Comparison between Phonons and Photons
Concept of Brillouin zone

Remarks:

LECTURE-6
Computational determination
of Band Structure – Concepts ,
Eigenvalue equation
1
21PYB102J Module-I Lecture 6
Eigen function and equations
• In quantum mechanics, If we apply
Eigen
an operator on wave function equation
then the same wave function is
achieved back with a scalar value.
(see pictorial illustration)
operator Wave function
• In that scenarios, the Wave

function is called Eigen function
and the scalar value is called Eigen
Scalar value
value.
• Equation which includes Eigen

function, operator and Eigen value
is called Eigen equation. 2
Mathematical Examples
No same function is achieved back after applying

differential operator , (i.e. Sin and Cos functions are
different ).
= Same function is achieved back with a

multiple of ‘3’ after applying differential
operator.
Eigenvalue
Conclusion: Sin (X) is not an Eigenfunction of d/dx, however,

exponential function e^3x is an Eigenfunction of d/dx.
3
Examples
• Show that the Sin (X) is an Eigenfunction of d^2/dx^2
Same function is achieved back with a multiple of ‘-

1’ after applying 2nd order differential operator.
•
4
Sin(KX) is an Eigenfunction with double order
derivative
• Now we must take the derivative of the sin function and also the function kx
inside the parentheses.
Here K^2 is the Eigen value.
5
Quantum Physics Eigen function example
In this equation, h is Planck’s constant

divided by 2π and m is the mass of the
particle that is traveling through space.
6
Computational Band structure
methods
7
Difference between localized and delocalized wave functions
Localized function Delocalized function
• A localized wave function is one • A delocalized wave function, on

that is confined to a specific region the other hand, is one that is
of space. spread out over a large region of
• Herein, an electron bound to an
space.
atom is localized within a certain • Herein, an electron in a metal is
distance from the nucleus. delocalized over the entire metal,
• The probability density of finding
as the electron can be found
anywhere in the metal with some
the electron is concentrated in a probability.
small region and the wave function
decreases rapidly as we move • The probability density of finding
away from the nucleus. the electron is not confined to a
specific region, but is distributed
over a large region of space.
8
How to solve matrix
equation using localized
wave function?
The tight binding

method • It uses a set of matrix • Write down
Hamiltonian operator for
the
equations to the system in the form of a

matrix in a particular basis
• The tight binding determine the energy set.
approximation method levels of the localized • Form the Hamiltonian

(TBA), we don't calculate matrix, calculate the
wave functions and matrix elements of the
the general band structure Hamiltonian operator in
the band structure of the chosen basis set.
directly, instead, we
the solid is computed.
specifically calculate the
bands formed by some
atomic orbital. • It is not always
accurate method for
• Once the eigenvalues and
• For example, for graphene, materials with a eigenvectors are determined,
they can be used to calculate
We calculate the energy complex crystal various properties of the
band of 2Pz orbital system such as the probability
structure or electronic density, energy levels, and
of C atoms. transition probabilities.
behavior.
9
Cellular method for computing band structures (cell means
Unit cell oriented method)
• Conceptually, the most simple method for solving the energy
band problem is the cellular method in which one solves the
Schrodinger equation within the unit cell.
• Unit cell: It is based on the idea of dividing the solid into a
periodic array of identical cells.
• The earliest method employed in the band structure calculations
by Wigner and Seitz cell (WS cell). An attempt to solve the
Schrödinger equation in a single cell, using for V(r) the potential
of a free ion.
• Schrodinger equation solved to find out eigen values is given
below:
1
21PYB102J Module-I Lecture 6 0
Augmented plane wave method for computing band structures
• The Augmented Plane Wave (APW) method is a computational approach

used in electronic structure calculations in solid-state physics.
• It is used to solve the Schrödinger equation for the electron wave function
in a crystal lattice.
• APW begins with the assumption that the effective crystal potential is
constant between the cores (muffin-tin like potential).
• Outside the core the wave function is a plane wave as the potential is
constant, and inside the core the function is atom-like to be solved by the
free-atom Schrödinger equation.
1
Pseudopotential Method for computing band structures
1. In the calculation of the electronic structure using pseudopotentials, the interaction

between the electrons and ions is modeled by the pseudopotential rather than the full
Coulomb interaction. The term "pseudo" indicates that the model is not the real
interaction, but rather a simplification used for computational convenience.
2. The Schrödinger equation is then solved for the electrons in the presence of the
pseudopotential, which represents the electron-ion interaction.
3. The solution of the Schrödinger equation gives the Eigenvalues, which correspond to
the allowed energy levels for the electrons in the solid, and the eigenvectors, which
correspond to the wave functions of the electrons.
4. The Eigen values and eigenvectors are used to calculate various electronic properties
of the material, such as the band structures.
1
Density functional
theory (DFT) Kohn –Sham equations
• The DFT method is a computational In the Hartree-Fock term:
approach for calculating the band
structure of a solid.
• In DFT, the solutions of the Kohn-
Sham equations give the electronic
eigenvalues and eigenfunctions,
which are used to calculate the band
structure of the solid.
1
MCqs
Which of the following method uses
‘atomic orbital approach’ Which of the following method uses
‘primitive cell approach’
to compute electronic band structure
computationally? to compute electronic band structure
• (a) cellular method computationally?
• (b) APW method (a) Wigner-seitz method
• (c) Pseudopotential method (b) APW method
• (d) Tight binding method (c) Pseudopotential method
(d) Tight binding method
Which is Eigen Which is Eigen function

function of d/dx? of d^2/dx^2? 1. Which of the following is an
Eigen function of Schrodinger
I. X^2 I. X^2 equation?
II. 2Sin(X) II. Sin(X) I. sin (kx)
III. e^2x III. ln(X) II. tan (kx)
IV. Sin(2X) IV. tan(X) III. ln(x)
1
21PYB102J Module-I Lecture 6 IV. Cosec(x) 4
Important Questions
• What is Tight binding method? Similarly what are other methods?

• Show that the Sin(kx) is an Eigenfunction of Schrodinger equation.
• Differentiate between localised and delocalized wave functions.
• Explain the concept of Eigen function, Eigen value and Eigen equation through an
example of function.
1
Classification of Electronic Materials

and Fermi level
1
Classification Of Electronic Materials
Classification of electronic materials
Conductors
Semiconductors
Insulators
Superconductor
Conductors
Conductors are substances which have free electrons, which can
move under the action of an electric field. The electrons are free in
the sense that they belong to the crystal as a whole and not tied down
(bound) to a particular atom or a molecule. It having infinite
conductivity. Example : copper , silver etc.
Semiconductors
Semiconductors are materials which have the conductivity between
conductors and insulators. Semiconductors are the elements of group-
III, group-IV and group-V elements. At normal temperature the
conductivity of semiconductor is very low. With increase in
temperature the conductivity of semiconductors increases
exponentially.
Example: Germanium, Silicon, Gallium Arsenic etc.
Insulators Insulators are very poor conductor of electricity. The

forbidden gap value is 3eV
Example: wood ,oil, mica.
Classification Of Electronic Materials

Fermi-Dirac Statistics (Quantum law)
This statistics applicable to the identical, indistinguishable particles of

half spin.
These particles obey Pauli’s exclusion principle and are called

fermions (e.g.) Electrons, protons, neutrons …,
In such system of particles, not more than one particle can be in one
quantum state.
Fermi Dirac Distribution Law is

Fermi Energy
Fermi Energy (EF) Fermi Energy is the energy of the state at

which the probability of electron occupation is ½ at any
temperature above 0 K.
It is also the maximum kinetic energy that a free electron can have
at 0 K.
The energy of the highest occupied level at absolute zero

temperature is called the Fermi Energy or Fermi Level.
The Fermi energy at 0 K for metals is given by
When temperature increases, the Fermi level or Fermi energy also

slightly decreases.
The Fermi energy at non–zero temperatures,
Here the subscript ‘0’ refers to the quantities at zero kelvin

The Fermi-Dirac Distribution Function
⮚ The Fermi-Dirac distribution function, which provides the probability of

occupancy of energy levels by electrons, is based on following premises:
- Particles (electrons) are indistinguishable, and only one particle
is allowed in each quantum state.
- At absolute zero temperature (T = 0 K), the energy levels are all
filled up to a maximum level, called the Fermi level. Beyond the Fermi level,
all states are empty.
- At higher temperature, there is a gradual transition between the
completely filled states and the completely empty states.
⮚ Mathematically, Fermi-Dirac distribution function is given by,
and gives the probability that an available state at energy E will be occupied
by an electron at absolute temperature T. The quantity EF is called the Fermi
level, and k is Boltzmann’s constant (k = 1.38x10-23 J/K = 8.62x10-5 eV/K )
⮚ Consider the situation where T = 0 K.
⮚ Thus for T = 0 K, For energies E < EF , all states are filled. For energies E
> EF , all states are empty.
⮚ Consider the situation where T > 0 K. For E = EF ,
thus an energy state at the Fermi level has a probability of ½ of being

occupied by an electron.
In general, for temperatures T > 0 K, there is a nonzero probability that some
energy states above EF will be occupied by electrons and some energy states
below EF will be empty.
As the temperature climbs, we notice that more states below EF are empty
and more states above EF are filled.
⮚ For E - EF >> kT, Fermi-Dirac distribution function can be approximated

to,

21PYB102J
https://www.youtube.com/watch?v=HfOi__RkOSg
Numerical determination of probability of

occupation and carrier concentration
21PYB102J Module-I - Lecture- 7 and 9
1
Numerical determination of probability of
occupation
Exercise: Assume the Fermi energy level is 0.30 eV below the conduction
band energy and T = 300 K. Determine the probability of a state being
occupied by an electron at Ec .
Exercise: Assume the Fermi energy level is exactly in the center of the
bandgap energy of a semiconductor at T = 300K.. Calculate the probability
that an energy state in the bottom of the conduction band (at Ec ) is
occupied by an electron for Si
For Si, Eg = 1.12 eV. Since, E - EF = EC - EF = 0.56 >> kT, we can use the
Boltzmann approximation:

CARRIER CONCENTRATION
⮚ Current is the rate at which charge flows. The charge carriers in a

semiconductor are electrons and holes. To determine the electrical
properties and analyze device behavior, we often need to know the carrier
concentration i.e., number of electrons and holes per cm3 of the material.
⮚ For heavily doped extrinsic semiconductor,
However, we don’t know anything about the minority carrier concentration.

Nor do we know about the temperature dependence of the carriers.
⮚ In this section, we wish to determine the concentration of electrons and

holes in the conduction and valence bands.
⮚ Electrons and holes are distributed over the empty conduction band and
valence band states, respectively, as function of energy. The distribution
depends upon the temperature. So it is important to find the electron and
hole distribution over the required energy range, in order to determine the
carrier concentration.
Equilibrium Electron and Hole Concentrations
To calculate the number of electrons in the CB and holes in the VB we must

know
1) How many states are available
2) What is the probability of occupancy We thus introduce g(E)dE,
DENSITY OF STATES (cm-3), available for occupancy in the energy
range dE.
Electron Distribution
⮚ The distribution (with respect to energy) of electrons in the conduction
band is given by the density of allowed quantum states, gc(E), times the
probability, f(E), that an electron occupies a state.
where f(E) is the Fermi-Dirac probability function and gc(E) is the density of
quantum states in the conduction band.
Hole Distribution
⮚ The distribution (with respect to energy) of holes in the band is given by
the density of allowed quantum states, gv(E), times the probability, 1-f(E),
that a state is Not occupied by an electron.
⮚ Both g(E) and f(E) are in terms of per unit volume per unit energy

LECTURE-10,11 &12
Concept of Fermi surface of a

metal,
Computational determination
of Fermi Surface of Cu as example
1
21PYB102J Module-I Lecture 10,11
Fermi surface
The Fermi surface: It is the distribution of the electrons
in momentum space. It is the surface in reciprocal space
which separates occupied from unoccupied electron
states at zero temperature.
In other words, it is the boundary in momentum space
beyond which no electrons can exist. The surface of this
sphere is called the Fermi surface.
It is a plot of constant energy with E = Ef.
All the free electron states within a Fermi sphere in k-

space are filled up to a Fermi wavevector, kF.
2
Fermi Surface of Copper
• Cu electronic configuration is [Ar] 3d¹⁰ 4s¹ , The
electron concentration in a monovalent (i.e.single

electron delocalized in S orbital) metal atom is found
to be n=4/a3 {i.e. 4es are in cube of volume a3}
• The shape of the Fermi surface is an important factor
in determining the electrical and thermal

conductivity of the metal, as well as other properties
like magnetism.
• It is nonspherical with 8necks, they are in contact
with the first BZ of FCC lattice.
3
Calculation of Fermi Sphere radius and diameter
The radius of a free e Fermi sphere is
I. Concentration of the electrons in a

monovalent (i.e. single electron
delocalized in S orbital) metal such as
Copper atom is found to be n=4/a3 {i.e.
4es are in cube of volume a3}
= 4.90/a
Thus, Diameter of sphere is 9.80/a

4
How could you measure the Fermi surface of a metal computationally?
1. Band Structure Calculations: This is a first-principles approach that calculates the electronic structure of a
material based on its quantum mechanical properties. The resulting band structure can be used to obtain
the Fermi surface by finding the energy states at the Fermi energy.
1. Tight-Binding Model: This method uses a simple model of the electronic structure to obtain the Fermi
surface. The tight-binding model describes the electrons in a material as a set of orbitals, and the energies
of these orbitals can be used to obtain the Fermi surface.
1. Density Functional Theory (DFT) Calculations: This is a widely used first-principles approach that
calculates the electronic structure of a material by modeling the interactions between electrons and the
ions in the material. DFT calculations can provide a detailed picture of the Fermi surface, including
information about its shape, size, and topology.
1. Effective Mass Approximation: This method uses a simple model of the electronic structure to obtain the
Fermi surface. The effective mass approximation describes the electrons in a material as having a certain
"effective mass", and this mass can be used to obtain the Fermi surface.
5

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DEPARTMENT OF PHYSICS AND NANOTECHNOLOGY

SRM INSTITUTE OF SCIENCE AND TECHNOLOGY

21PYB102J –Semiconductor Physics and Computational Methods

According to this theory, a metal consists of electrons which are free to

Mutual repulsion between electrons is ignored and hence potential

(b). The valence electrons of atoms are free to move

(c) These free electrons move in random directions and

(e). The electron velocities in a metal obey the

(f). The electrons move in a completely uniform

(g). When an electric field is applied to the metal, the

(1). It verifies Ohm’s law.

(2). It explains the electrical and thermal conductivities

(3). It derives Wiedemann – Franz law. (i.e., the relation

(4). It explains optical properties of metals.

According to the classical free electron theory the value of

Also according to this theory the value of electronic specific

Though K/σT is a constant (Wiedemann – Franz Law)

Ferromagnetism couldn’t be explained by this theory.

Classical free electron theory could not explain many

In 1928, Sommerfield developed a new theory applying

Classical free electron theory permits all electrons to gain

21PYB102J Module-I Lecture-1 9

To characterize moving particle having wave motion-(ψ)- wave

According to quantum theory of free electrons energy of a free

1. It successfully explains the electrical and thermal

2. We can explain the Thermionic phenomenon.

3. Temperature dependence of conductivity of metals can be

4. It can explain the specific heat of metals.

5. It explains magnetic susceptibility of metals.

1.It is unable to explain the metallic properties of exhibited

1. Failed to give difference of metals/semiconductors/

3. It is unable to explain why the atomic arrays in metallic

Definition: Density of States Z (E) dE is defined as the number

To find the number of energy levels in a cubical metal piece and to

The number of energy states within the sphere of radius n = 4/3 π n3

n + dn = 1/8 [4/3 π (n+dn)3]

E and E + dE = 1/8 [4/3 π (n+dn)3- 4/3 π n3 ]

The number of available energy states between the energy interval

N(E)dE = 1/8 X 4/3 π [n3+dn3+3n2dn+3dn2n- n3] 4

▪ It is used to calculate carrier concentration in metals and semiconductors

21PYB102J Module-I Lecture-2

21PYB102J –Semiconductor Physics and Computational Methods

THE KRONIG - PENNEY

21PYB102J Module-I - Lecture-3

2 ELECTRON IN A PERIODIC FIELD OF A CRYSTAL (THE

21PYB102J Module-I - Lecture-3

and -E) (14)

(x) = (x) (17)

On differentiating this equation, one gets

21PYB102J Module-I - Lecture-3

Substituting these values, we get

+2iK =0; (18)

The solution of the differential Eqn. (18) is of the form

Substituting these values in Eqn. (18), we get

i.e., = -iK + iα = i(α - K)

21PYB102J Module-I - Lecture-3

Thus the general solution is

Where A and B are constants.

i.e., = -iK + β = (β - iK)