Physics of

Semiconductor Devices
ECE210: PSD
(Basic Quantum Mechanics)

Dr. Ram Krishna Ghosh

Classical Mechanics and Quantum Mechanics

Mechanics: the study of the behavior of

physical bodies when subjected to forces or
displacements

Classical Mechanics: describing

the motion of macroscopic objects. Quantum Mechanics: describing
behavior of systems at atomic
Macroscopic: measurable or length scales and smaller.
observable by naked eyes
 02

Wave-Particle Duality
Particle-like wave behavior Wave-like particle behavior
(example, photoelectric effect) (example, Davisson-Germer experiment)

Wave-particle duality

Mathematical descriptions: When a object that appears as particle can behave as

h wave?
The momentum of a photon is: p=
 • λBASEBALL ≈ 10-34m (m = 0.15 Kg, v = 40m/s)
h • λELECTRON ≈ 10-10m (m = 9.11×10-31 Kg, v =106m/s)
The wavelength of a particle is: =
p When the dimension (r) over which the change of potential
λ is called the de Broglie wavelength energy V(r) of a particle becomes smaller/comparable to its
wavelength, its wave nature reveals.

©Dr. R K. Ghosh
 03

Foundations of Quantum Mechanics

Solution of a Solution of a
Classical Particle Classical Wave
Problem Problem

• Response of particles of forces and • What are the allowed modes?

interactions within a set of • What are properties of the
constraints allowed modes?

Solution of a
Quantum Particle-
Wave Problem

• What are the allowed modes of the particle wave?

• What are properties of the allowed modes (p,x,ω)?
• How does the particle in an allowed mode respond to forces
and interactions?
©Dr. R K. Ghosh
 04

The Uncertainty Principle

The Heisenberg Uncertainty Principle (year 1927):
• It is impossible to simultaneously describe with absolute accuracy the position
and momentum of a particle
p x  
• It is impossible to simultaneously describe with absolute accuracy the energy of
a particle and the instant of time the particle has this energy
E t   A continuous
distribution of
wavelengths can
The Heisenberg uncertainty principle applies to electrons and states that we can produce a
not determine the exact position of an electron. Instead, we could determine the localized wave
probability of finding an electron at a particular position. packet.

Zero-Point Energy (vibrational energy Evib  0, even at T = 0 K) is also a consequence of the Uncertainty Principle. If
vibration ceases at T = 0, then position and momentum both = 0 (violating the UP).
©Dr. R K. Ghosh
 Wavefunction
• Quantum mechanics acknowledges the wave-particle duality of matter by
supposing that, rather than traveling along a definite path, a particle is
distributed through space like a wave. The wave that in quantum mechanics
replaces the classical concept of particle trajectory is called a wavefunction, ψ
(“psi”).

A wave function in quantum mechanics describes the quantum state

of an isolated system of one or more particles. There is one wave
function containing all the information about the entire system.
 Postulates of Quantum Mechanics
Postulate 1:

State and wave functions. Born interpretation

The state of a quantum mechanical system is completely specified by a wave function ψ (r,t) that depends on the
coordinates of the particles (r) and time t. These functions are called wave functions or state functions.

For 2 particle system:  =  ( x1 , y1 , z1 , x2 , y2 , z 2 , t )

Wave function contains all the information about a system.

wave function  classical trajectory
(Quantum mechanics) (Newtonian mechanics)

Meaning of wave function:

P(r) = |ψ|2 =   d
*

=> the probability that the particle can be found at a particular point x and a particular time t. (Born’s / Copenhagen
interpretation)
 Implications of Born’s Interpretation
(1) Positivity:
P(r) >= 0

The sign of a wavefunction has no direct physical significance:

The positive and negative regions of this wavefunction both
correspond to the same probability distribution.

(2) Normalization:
 d = 1
 *

all _ space

i.e. the probability of finding the particle in the universe is 1.

 Contd…
Postulate 2 To every physical property, observable in classical mechanics, there
corresponds a linear, Hermitian operator in quantum mechanics.
 Contd…
Postulate 3
In any measurement of the observable associated with the operatorÂ, the only values that will ever be
observed are the eigenvalues ‘a’ which satisfy the eigenvalue equation:

This is the postulate that the values

 of dynamical variables are quantized in quantum mechanics.
A f ( x) = kf ( x)

Eigen Function and Eigen value A f ( x) = kf ( x)

f(x) is eigenfunct ion of A with eigen valu e k

f(x) is eigenfunct ion Example:
of A with eigen valu e k
Eigenvalue equation
eikx is an eigenfunction of a operator ^Px = -ih 
x
F(x) = eikx ⇒ = -i h  eikx = -i2 hk2eikx = h k2eikx
Eigenvalue equation
x
(Operator)(function) = (constant factor)*(same function)

Thus eikx is an eigenfunction

 Significance of commutation rules
 The eigenvalue of a Hermitian operator is real.
 A real eigenvalue means that the physical quantity for which the operator stands for can be
measured experimentally.
 The eigenvalues of two commuting operators can be computed by using the common set of
eigenfunctions.

If the two operators commute, then it is possible to measure simultaneously the precise value
of both the physical quantities for which the operators stand for.

Question: Find commutator of the operators x and px

Is it expected to be a non-zero or zero quantity?
Hint: Heisenberg Uncertainty Principle
 Contd…
 
Commute or not ?? A=x


 Operator x and d/dx B=
d
dx

 
They don’t A B f ( x) = xf , ( x)

  d
B A f ( x) = [ xf ( x)] = xf , ( x) + f ( x)
dx
  
A, B f ( x) = − f ( x)
  
A, B = −1
 Contd…
Postulate 4
For a system in a state described by a normalized wave function , the average or expectation value of
the observable corresponding to A is given by:

Expectation value in general:

The fourth postulates states what will be measured when large number of identical systems are
interrogated one time. Only after large number of measurements it will converge to <a>.
In QM, the act of the measurement causes the system to “collapse” into a single eigenstate and in the
absence of an external perturbation it will remain in that eigenstate.
 Contd…
Postulate 5

The wave function of a system evolves in time in accordance with the time
dependent Schrodinger equation:
Quantum Theory for Semiconductors
How to determine the behavior of electrons and holes in the
semiconductor?

• Mathematical description of motion of electrons in quantum mechanics ─

Schrödinger’s Wave Equation

The Schrodinger equation plays the role of Newton's laws and conservation of energy
in classical mechanics - i.e., it predicts the future behavior of a dynamic system.

It is a wave equation in terms of the wave function which predicts analytically and
precisely the probability of events or outcome

• Solution of Schrödinger’s Wave Equation: energy band structure and

probability of finding a electron at a particular position

©Dr. R K. Ghosh
Schrӧdinger’s Wave Equation
One dimensional Schrӧdinger’s Wave Equation:
Ĥψ = Eψ where ˆ =T
H ˆ +V
ˆ
−  2  2  ( x, t )  ( x, t )
+ V ( x )  ( x , t ) = j Hamiltonian Energy eigenvalue
2m x 2
t
ˆ 2  2 
ˆ = p 2
    2
 2
=−  2
T =− + 2 + 2 2
2m 
2m  x 2
y z  2m

 ( x, t ) : Wave function

( x, t ) dx
2
, the probability to find a particle in (x, x+dx) at time t

( x, t )
2
, the probability density at location x and time t
V (x) : Potential function

m: Mass of the particle

©Dr. R K. Ghosh
 3-D System:
 If the wavefunction at r = (x,y,z) is (r), the probability of finding the
particle in the infinitesimal volume element d (= dxdydz) is:

P(r)  (r)2 d

 If (r) is the wavefunction describing

the spatial distribution of an electron
in an atom or molecule, then:

(r)2 = (r) – the electron density at point r P(r) >= 0

SE can be set up for any physical system. The form of Ĥ depends on the system.

The Schrodinger equation gives the quantized energies of the system and gives the form of the wavefunction so that
other properties may be calculated
©Dr. R K. Ghosh
Physically acceptable wave function
The Born interpretation of  places restrictions on the form of the
wavefunction:
(a)  must be continuous (no breaks);

(b) The gradient of  (d /dx) must be continuous (no kinks);

(c)  must have a single value at any point in space;

(d)  must be finite everywhere;

(e)  cannot be zero everywhere.

Quantization of the Wavefunction:

• Other restrictions (boundary conditions) depend on the exact system.
• These restrictions on  mean that only certain wavefunctions and
only certain energies of the system are allowed.
 Quantization of   Quantization of E
©Dr. R K. Ghosh
 Contd…
The wave function must be single valued. This means that for any given values of x and t, Ψ(x,t) must have a
unique value. This is a way of guaranteeing that there is only a single value for the probability of the system being
in a given state.

The wave function must be square-integrable: In other words, the integral of |Ψ|2 over all space must be finite.
This is another way of saying that it must be possible to use |Ψ|2 as a probability density, since any probability
density must integrate over all space to give a value of 1, which is clearly not possible if the integral of |Ψ|2 is
infinite. One consequence of this proposal is that |Ψ|2 must tend to 0 for infinite distances.

Continuous wavefunction: A rapid change would mean that the derivative of the function was very large (either
a very large positive or negative number). In the limit of a step function, this would imply an infinite derivative.
Since the momentum of the system is found using the momentum operator, which is a first order derivative, this
would imply an infinite momentum, which is not possible in a physically realistic system.

Continuous First derivative: All first-order derivatives of the wave function must be continuous. Following the
same reasoning as in condition 3, a discontinuous first derivative would imply an infinite second derivative, and
since the energy of the system is found using the second derivative, a discontinuous first derivative would imply
an infinite energy, which again is not physically realistic.
 Examples
1. Particle Moving in 1-D (x)
ˆ ψ=T
ˆ ψ+V
ˆ ψ = Eψ  2   2 ψ 
H − + V(x )ψ = Eψ

2m  x  2 

 The form of V(x) depends on the physical situation:

 Free particle V(x) = 0 for all x.
 Harmonic oscillator V(x) = ½kx2

2. Particle Moving in 3-D (x,y,z)

 SE   2   2 ψ  2 ψ  2 ψ 
− + 2 + 2 + V(x, y, z )ψ = Eψ

2m  x 2
y z 
or 2 2
−  ψ + V(x, y, z )ψ = Eψ
2m Note: The SE is a second order differential equation

©Dr. R K. Ghosh
Solution of a free particle moving in 1-D
 2   2 ψ   This is a second order differential equation – with general solutions of
− = Eψ

2m  x  2  the form:
 = A sin kx + B cos kx
 2ψ 
  = −k 2 (A sin kx + B cos kx ) = −k 2 ψ
 x 2 
 

 SE  −
 2   2 ψ    2 
 
2m  x   2m 
2
=

−

( − k 2
)ψ = Eψ

 k 2 2
E= (i.e. E depends on k).
2m