ACKNOWLEDGMENT

I express my sincere gratitude to my project guide Prof. Ajay V. Ambhore for their
constant support, valuable guidance, and encouragement throughout the completion
of this project.

I am thankful to the Head of the Department and faculty members of the

Department of PHYSICS for providing the necessary facilities to carry out this work.

I also thank my friends and colleagues for their cooperation and support.
Finally, I express my heartfelt gratitude to my family for their encouragement and
motivation.
Abstract

The study of energy band structures is fundamental in understanding the electronic

properties of solids. This project presents a detailed theoretical and computational
investigation of energy bands in a one-dimensional periodic potential. The work is
based on solving the time-independent Schrödinger equation using numerical
techniques implemented in Python.

We explore the formation of energy bands and band gaps using both analytical
insights from Bloch’s theorem and numerical simulations using finite difference
methods. A periodic cosine potential and Kronig–Penney-like potential are
considered. The Hamiltonian is constructed as a matrix and solved using eigenvalue
techniques.

The results show the emergence of allowed and forbidden energy regions,
demonstrating key principles of solid-state physics such as band formation, Brillouin
zones, and dispersion relations. The project highlights how computational physics
bridges theory and real-world applications in semiconductors and nanotechnology.
Introduction

In solid-state physics, the behavior of electrons in crystalline materials is governed

by the periodic arrangement of atoms. This periodicity gives rise to a repeating

potential that significantly alters the motion of electrons compared to free particles.

Unlike free electrons, electrons in a periodic lattice exhibit energy bands instead of

discrete energy levels. Between these bands, forbidden gaps exist where no electron

states are allowed. These features determine the electrical and optical properties of

materials.

The aim of this project is to theoretically investigate how energy bands form in a

one-dimensional periodic potential and to study their characteristics using

mathematical and computational techniques.

In isolated atoms, electrons occupy discrete energy levels. However, when atoms

form a crystal, their atomic orbitals overlap due to close proximity, resulting in the

splitting of discrete energy levels into energy bands.

A crystal lattice provides a periodic potential field for electrons. Understanding

electron motion in such periodic systems is essential for explaining:

 Electrical conductivity

 Semiconductor behavior
  Optical properties

The 1D periodic potential model serves as a simplified yet powerful framework for

understanding these phenomena.

The crystalline structure of a solid can be thought of as being a periodic arrangement

of atoms in space, which can be modeled in a first approximation as an infinite

periodic lattice. In terms of the interactions between atoms in the solid structure, the

lattice is described by a periodic potential which is determined by the properties of

the material. In this setting, the quantum mechanical theory pre dicts a discrete set

of allowed energy states for the elec trons inside the solid. In particular, the Bloch

Theorem (see ch. 8 in [1]) shows that each state of the electron is determined by two

quantum numbers n and k (also by the spin number, which is ignored). The allowed

en ergy states for a fixed value of n define the energy bands, which are found to be

continuous on the number k and describe a curve in the k-Energy plane. We think of

k as a continuous quantity, despite taking discrete values which are close for a large

number of atoms. For most potentials, the curves tend to be separated by gaps in the

Energy coordinate, so many values of the energy are forbidden. Curiously enough,

energy bands are not only a the oretical phenomenon arising from the consideration

of an infinite, perfectly periodic arrangement of atoms, but appear also in the band

structure of real materials. The fact that solids admit energy bands has a profound
im pact on our understanding of the transport properties of materials, leading to the

classification of conducting and insulating materials, and the development of

important disciplines, such as physical electronics. Then, knowing the allowed

energies for a solid and the energy gaps be tween them becomes crucial in material

science. Thus, it is interesting to be able to compute the energy bands for a particular

potential. Although not physically exact, the infinite periodic approximation is

sufficiently good so as to provide some insight into the shape of the bands in real

solids. Remarkably enough, the electronic bands in a one dimensional system can be

numerically obtained by solving an approximate eigenvalue equation, which we

discuss in detail in the next section below. Modeling the one dimensional case is

much easier than doing it for higher dimensions, since it only allows one type of

periodicity, while higher dimensions allow plenty of possible periodic lattices. With

the purpose of improving the intuition of Physics students and helping them to

understand what an elec tronic band is and how it appears in crystalline struc tures,

a user friendly interface has been developed in Mat lab. The interface can be used as

a complementary tool to the solid state physics course, allowing the student to try

different potentials and motivating the study of the general theory.

Assignment 1: Progress Review and Final Work Plan

1. Approved Title of the Project

Theoretical investigation of energy band structure in 1D periodic potential

2. Brief Summary of Phase–I Work Completed

Phase–I of this project focused on building a strong theoretical foundation and

initiating basic computational work. The study is based on quantum

mechanical principles governing electron motion in periodic potentials.

3. Theoretical Study Completed

During this phase, the following key concepts were studied:

 The Schrödinger Equation and its application to electron motion

 Properties of periodic potentials

 Understanding of Bloch's Theorem and its significance

 Introduction to the Kronig–Penney Model

These concepts helped in understanding how energy bands and band gaps are

formed in solids.
Objectives

 To study electron behavior in a periodic lattice

 To derive energy band structures using quantum mechanics
 To understand Bloch’s theorem and its implications
 To analyze the Kronig–Penney model
 To explain formation of band gaps
 To relate theory with real materials

Need for Revision

Based on Phase–I observations, the following issues were identified:

 Initial plots were not clearly showing band regions

 Limited parameter variation
 Lack of detailed interpretation

Thus, the plan has been revised to improve accuracy, visualization, and analysis.
Work Plan

Week 1: Literature Review

 Study basic quantum mechanics concepts

 Understand the Schrödinger Equation

 Review periodic potentials and crystal lattice concepts

Week 2: Core Theory Development

 Study Bloch's Theorem

 Understand wave behavior in periodic systems

 Learn concept of energy bands and band gaps

Week 3: Model Study

 Study Kronig–Penney Model

 Understand derivation of dispersion relation

 Learn condition for allowed energies (∣f(E)∣≤1|f(E)| \leq 1∣f(E)∣≤1)

Week 4: Python Setup and Basics

 Install Python and required libraries (NumPy, Matplotlib)

 Learn basic numerical computation and plotting

 Write simple test programs

Week 5: Initial Implementation

 Define energy range and parameters

 Implement Kronig–Penney function in Python

 Generate initial plots

Week 6: Code Refinement and Debugging

 Handle complex number calculations

 Improve code structure and accuracy

 Debug errors and validate results

Week 7: Analysis and Visualization

 Plot clear graphs of f(E)f(E)f(E) vs energy

  Identify allowed and forbidden regions

 Study effect of varying parameters (V₀, lattice spacing)

Week 8: Final Report and Presentation

 Compile full project report

 Add graphs and explanations

 Prepare presentation slides

 Revise key concepts for viva

Conclusion

The revised experimental plan enhances the quality and depth of the project by
improving computational methods, expanding analysis, and ensuring clearer
interpretation of energy band formation in a one-dimensional periodic system.
Assignment 2: Final Experimental Work Record and analysis

Theory

3.1 Schrödinger Equation

The time-independent Schrödinger equation is:

Where:

 ψ(x): wave function

 V(x): periodic potential
 E: energy eigenvalue

he Schrödinger equation, also known as Schrödinger’s wave equation, is a partial

differential equation that employs the wave function to explain the dynamics of
quantum mechanical systems. This equation can be used to determine the trajectory,

positioning, and energy of these systems.

The Schrödinger wave equation is a mathematical expression that accounts for the

electron’s nature as a matter wave inside an atom when describing the energy and

position of the electron in space and time.

It is based on three factors. They are;

 Classical plane wave equation,

 Broglie’s Hypothesis of matter-wave, and
 Conservation of Energy.
3.2 Periodic Potential

A 1D periodic potential satisfies:

Where a is the lattice constant.

3.3 Bloch’s Theorem

According to Bloch’s theorem:

This implies solutions are wave-like but modulated by a periodic function.

3.4 Kronig–Penney Model

The model represents the potential as a series of rectangular wells/barriers. The

dispersion relation is:

Allowed energy bands occur where:

4. Methodology

Steps:

1. Define periodic potential (square wells/barriers)

2. Solve Schrödinger equation numerically
3. Compute dispersion relation
4. Identify allowed energy regions
5. Plot energy vs wavevector k
Assignment 3: Data Analysis, Results and Interpretation

Python Implementation

import numpy as np

import [Link] as plt

# Constants

a=1 # lattice constant

V0 = 10 # potential height

N = 500 # grid points

# Energy range

E = [Link](0.1, 20, 500)

# Function for Kronig-Penney model

def kronig_penney(E, V0, a):

alpha = [Link](E)
 beta = [Link](V0 - E + 0j)

return [Link](alpha*a) + (beta**2 - alpha**2)/(2*alpha*beta) * [Link](alpha*a)

# Calculate values

F = kronig_penney(E, V0, a)

# Plot allowed bands

[Link](E, [Link](F))

[Link](1, color='red', linestyle='--')

[Link](-1, color='red', linestyle='--')

[Link]("Energy")

[Link]("cos(ka)")

[Link]("Energy Band Structure (Kronig-Penney Model)")

[Link]()
Step-by-Step Python Explanation

Step 1: Import Libraries

import numpy as np
import [Link] as plt
Why?

 numpy → mathematical calculations

 matplotlib → plotting graphs

Step 2: Define Constants

a=1 # lattice spacing

V0 = 10 # potential barrier height
Physics meaning:

 a → distance between atoms

 V0 → strength of periodic potential
Step 3: Create Energy Range

E = [Link](0.1, 20, 500)

👉 This means:

 Energy varies from 0.1 to 20

 500 points → smooth graph

Step 4: Define Kronig–Penney Function

def kronig_penney(E, V0, a):

alpha = [Link](E)
beta = [Link](V0 - E + 0j)

return [Link](alpha*a) + ((beta**2 - alpha**2)/(2*alpha*beta)) *

[Link](alpha*a)

Step 5: Compute Function

F = kronig_penney(E, V0, a)

👉 Now:

 For each energy → we get a value of f(E)f(E)f(E)

Step 6: Plot the Graph

[Link](E, [Link](F))
[Link](1)
[Link](-1)
[Link]("Energy")
[Link]("cos(ka)")
[Link]("Energy Band Structure")
[Link]()

Physical Meaning of Code

Code Part Physics Meaning

Energy array Possible electron energies
Function f(E) Wave behavior in lattice
Plot Visual band structure
±1 lines Physical condition
6. Results and Discussion

 Regions where correspond to allowed energy bands

 Regions where ∣F(E)∣>1|F(E)| > 1∣F(E)∣>1 correspond to band gaps
 Increasing potential height widens band gaps
 Decreasing lattice spacing increases band overlap

7. Applications

 Semiconductor physics
 Nanotechnology
 Electronic device design
 Understanding materials like silicon and graphene

8. Conclusion

The project successfully demonstrates the formation of energy bands using a 1D

periodic potential. The numerical approach using Python provides clear visualization
and deeper understanding of quantum behavior in periodic systems.
9. References

Kronig & Penney original paper:

 “Quantum Mechanics of Electrons in Crystal Lattices” (1931)

Bloch’s original work:

 “Quantum Mechanics of Electrons in Crystal Lattices” (1929)

Modern study:

 Tight-binding formulation of Kronig–Penney model (Nature Scientific

Reports)

Kittel, C. (2005). Introduction to Solid State Physics. Wiley.

Ashcroft, N. W., & Mermin, N. D. (1976). Solid State Physics.

Kronig, R. de L., & Penney, W. G. (1931). Quantum Mechanics of Electrons in

Crystal Lattices.

Bloch, F. (1929). Quantum Mechanics of Electrons in Crystal Lattices.