ENERGY BAND THEORY

Introduction
To develop the current-voltage characteristics of semiconductor devices, we need to determine the electrical properties of semiconductor materials. To accomplish this, we have to:
determine the properties of electrons in a crystal lattice, determine the statistical characteristics of the very large number of electrons in a crystal.

We know that electron in a single crystal take discrete values of energy. We expand this concept to a band of allowed energies in a crystal. This energy band theory is a basic principle of semiconductor material physics. It can also be used to explain differences in electrical characteristics between metals, insulators, and semiconductors. We will introduce electron effective mass which relates quantum mechanics to classical Newtonian mechanics.
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Introduction
we will define a new particle in a semiconductor called a hole. We will develop the statistical behavior of electrons in a crystal To determine the statistical law of electrons, we note that Pauli exclusion principle is an important factor. The resulting probability function will determine the distribution of electrons among the available energy states. The energy band theory and the probability function will be used later to develop the theory of the semiconductor in equilibrium.

Probability Density Functions for One and Two Hydrogen Atoms

Probability density function for the lowest electron energy state of the single, noninteracting hydrogen atom

Overlapping probability density function of two adjacent hydrogen atoms The wave functions of the two atom electrons overlap, which means that the two electrons will interact.

Energy Level Splitting By Interaction Between Two Atoms

This interaction or perturbation results in the discrete quantized energy level splitting into two discrete energy levels. The splitting is consistent with Pauli exclusion principle. When we push several atoms together to make close to each other, the initial quantized energy level will split into a band of discrete energy levels. Within the allowed band, the energies are at discrete levels. According to Pauli exclusion principle, total number of quantum states does not change. However, since no two electrons can have the same quantum number, the discrete energy must split into a band of energies in order that each electron can occupy a distinct quantum state. When a large number of atoms get close to make a crystal, difference between energy states are very small.

equilibrium interatomic distance

Allowed And Forbidden Energy Bands

Two atoms with n=3 energy level When these two atoms are brought close together, first the outermost level (n=3) is split and then the second level and finally the first level (n=1).

This energy-band splitting and the formation of allowed and forbidden bands is the energy-band theory of singlecrystal materials

Energy Band Formation

As the interatomic distance decreases, the 3s and 3p states interact and overlap. At the equilibrium interatomic distance, the bands have again split. But now four quantum states per atom are in the lower band and four quantum states per atom are in the upper band. At absolute zero degrees, electrons are in the lowest energy state, So that all states in the lower band (the valence band) will be full and all states in the upper band (the conduction band) will be empty. The bandgap energy Eg between the top of the valence band and the bottom of the conduction hand is the width of the forbidden energy band.

Potential Function for Single Isolated Atom

Consider an one-dimensional array of atoms in a crystalline lattice: a= lattice constant

The attractive force between an atomic core located at x=0 and electron situated at an arbitrary point x is: 1 q2 V ( x) = 4 0 r r

Allowed energy levels for the electron

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Potential Functions of Adjacent Atoms

If we add the attractive force by the atomic core located at x=a: And for the one-dimensional crystalline lattice: V(r)

V(r) r

The potential functions of adjacent atoms overlap:

We need this potential function to use in Schrodinger's wave equation to model a one-dimensional single-crystal material.

Kronig-Penney Model of Potential Functions

This model is used to represent a onedimensional single-crystal lattice for considering electron behavior in crystalline lattice. The Kronig-Penney model is an idealized periodic potential representing a one-dimensional single crystal. Schrodinger's wave equation in each region must be solved. a: potential well width; b: potential barrier width To obtain the solution to Schrodinger's wave equation, we make use Bloch theorem.

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Bloch Theorem
The theorem states that:

If V(x+a)=V(x) Then (x+a)=ejka (x)

Or, equivalently The parameter k is called a constant of motion

(x)=ejkx u(x)
We have

u(x) is unit cell wavefunction and u(x+a)= u(x)

( x, t ) = ( x) (t ) = u ( x)e jkx .e j ( E / )t
j ( kx ( E / )t )

( x, t ) = u ( x )e

This traveling-wave solution represents the motion of an electron in a singlecrystal material. The amplitude of the traveling wave is a periodic function. k=wave number.

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The k-Space Diagram

For free electron and and

For electron in a infinite potential well

n 2 2 2 En = 2ma 2

n pn = a

Discrete points lie along the E-p curve of a free electron. Since the momentum and wave number are linearly related, these figures are also the E versus k curve.
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Relation between k and E

Time-independent Schrdingers Equation:

Assume E < Vo In region I, 0<x<a, V(x)=0 and using

(x)=ejkx u(x)

u1(x) is the amplitude of wave function in region I In Region II (-b < x < 0), V(x) = Vo

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For region I:

u1 ( x) = Ae
For region II

j ( k ) x
j ( k ) x

+ Be
+ De

j ( + k ) x

u2 ( x) = Ce
du | dx

j ( +k ) x

Since the potential function V(x) is everywhere finite, both the wave function (x) and its first derivative (x)/ x must be continuous. So, at x=0: u1(0)=u2(0) A+B C-D=0 On other hand using 1 2 x =0 x =0

du = | dx

We obtain Also u1(a)=u2(b) and by applying it:

Ae j ( k ) a + Be i ( +k ) a = Ce j ( k )b De j ( +k )b = 0

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Finally, the boundary condition

gives

By using the resulted equations, we obtain constants and the solution. The result is:

This equation relates the parameter k to the total energy E (through the parameter a) and the potential function Vo (through the parameter ).

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We have

If E < V0, then is imaginary quantity. Then the equation

can be written as

2 2 (sin a)(sinh b) + (cos a)(cosh b) = cos k (a + b) 2

The solution of this equation results in a band of allowed energies. To obtain a graphical solution for this equation, let the potential barrier width b 0 and the barrier height Vo 0, such that the product bVo remains finite. We may approximate sinhb b and coshb 1 The equation can be written as:
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If we define

m V 0b a P = 2
'

s in a P + cos a = cos(ka ) a
'

If the left side of this equation is plotted as a function of a, we have: Since |cos ka| 1, the right side falls between 1, -1. Therefore, only the shaded regions are allowed

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The k-Space Diagram

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Consider the equation For cosine we have

s in a P + cos a = cos(ka ) a
'

where n is a positive integer We may consider

various segments of the curve can be displaced by the 2 factor.

E versus k diagram in the reduced-zone representation.

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Forbidden Gap

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The E versus k diagram of the conduction and valence bands of a semiconductor at T = 0 K

The E versus k diagram of the conduction and valence bands of a semiconductor at T > 0 K.

The energy states in the valence band are completely full and the states in the conduction band are empty.

At T>0oK, some electrons have gained enough energy to jump to the conduction band and have left empty states in the valence hand.

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Electron Effective Mass

The movement of an electron in a lattice will, in general, be different from that of an electron in free space. In addition to an externally applied force, there are internal forces in the crystal due to positively charged ions or protons and negatively charged electrons, which will influence the motion of electrons in the lattice. We have

F = ma

To take into account internal forces, we can write:

F =ma

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Electron Effective Mass

Newtons second Law of motion, Electrons wave-particle duality,

d 2E = 2 dk 2 m*

The first derivative of E with respect to k is related to the velocity of the particle.

The second derivative of E with respect to k is inversely proportional to the mass of the particle.

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Example
Consider energy band segment One concludes that m*>0 near the band-energy minimum and m*<0 near the band-energy maximum. m* is positive near the bottoms of all bands. m* is negative near the tops of all bands. A negative effective mass simply means that, in response to an applied force , the electron will accelerate in a direction opposite to that expected from purely classical considerations. In general, the effective mass of an electron is a function of the electron energy. Since near the top or the bottom of band edge are populated by the carriers, the E-k relationship is parabolic and we may write:

First derivative

Second derivative

A constant energy-independent effective mass

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Concept of Hole
A positively charged "empty state" is created when a valence electron is elevated into the conduction band. if a valence electron gains a small amount of thermal energy, it may move into the empty state.

Hole has a positive charge Hole has a positive effective mass. Hole moves in the same direction as an applied electric field.
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Conduction Band and Valence Band

For valence band holes

For conduction band electrons

Bandgap

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Band Structure of Insulators

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Band Structure of Semiconductors

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Band Structure of Metals

It is easy for the electrons to jump into the empty levels, so metals have high conductivity.

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E-k Diagram in 3D
we will extend the allowed and forbidden energy band and effective mass concepts to three dimensions and to real crystals. One problem encountered in extending the potential function to a threedimensional crystal is that the distance between atoms varies as the direction through the crystal changes. So, Electrons traveling in different directions encounter different potential patterns and therefore different k-space boundaries. The E versus k diagrams are in general a function of the k-space direction in a crystal.

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The k-Space Diagrams of Si and GaAs

indirect bandgap semiconductor direct bandgap semiconductor Germanium is also an indirect bandgap material, whose valence band maximum occurs at k=0 and whose conduction band minimum occurs along the [111] direction.

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Carriers for Conductance

The number of carriers that can contribute to current flow is a function of the number of available energy states or quantum states. we indicated that the band of allowed energies was actually made up of discrete energy levels. We must determine the density of these allowed energy states as a function of energy in order to calculate the electron and hole concentrations.

Probability of occupation of states

Number of available states

Actual Population of Conductance Band

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Density of States
For the 3D infinite potential well and

k=

n a

For the conductance band

For the valence band

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Plot of Density of States

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The Distribution Function

Distribution function: the probability that a quantum state at the energy E will be occupied by an electron.

N (E) f (E) = g (E)

N (E): the number density, i.e., the number of particles per unit energy per unit volume
g (E): the density of states, i.e., the number of quantum states per unit energy per unit volume

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The Fermi-Distribution Function

At equilibrium, the electrons behavior follows the Fermi (or Fermi-Diract) distribution function

N (E) = g (E)

EF: the Fermi level or Fermi energy energy of the highest quantum state of electrons at 0 K

At 0 K, E<EF, f(E)=1 E>EF, f(E)=0

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The Fermi-Distribution Function

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The Fermi-Distribution Function

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Maxwell-Boltzmann approximation
when E - EF >> kT

This equation is called Maxwell-Boltzmann approximation or Boltzmann approximation to Fermi-Dirac function

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