Engineering Mathematics

Introduction
1.1 Background

In this chapter, we will generalize these concepts to the electron in a

crystal lattice. One of our goals is to determine the electrical properties of
a semiconductor ma- terial, which we will then use to develop the current-
voltage characteristics of semi- conductor devices. Toward this end, we
have two tasks in this chapter: to determine the properties of electrons in
a crystal lattice, and to determine the statistical charac- teristics of the
very large number of electrons in a crystal. To start, we will expand the
concept of discrete allowed electron energies that occur in a single atom
to a band of allowed electron energies in a single-crystal solid.

First we will qualitatively discuss the feasibility of the allowed energy

bands in a crystal and then we will develop a more rigorous mathematical
derivation of this the- ory using Schrodingers wave equation. This energy
band theory is a basic principle of semiconductor material physics and can
also be used to explain differences in electrical characteristics between
metals, insulators, and semiconductors. Since current in a solid is due to
the net ow of charge, it is important to deter- mine the response of an
electron in the crystal to an applied external force, such as an electric
eld.The movement of an electron in a lattice is different than that of an
elec- tron in free space. We will develop a concept allowing us to relate
the quantum me- chanical behavior of electrons in a crystal to classical
Newtonian mechanics.

This analysis leads to a parameter called the electron effective mass.As

part of this devel- opment, we will nd that we can dene a new particle
in a semiconductor called a hole.The motion of both electrons and holes
gives rise to currents in a semiconductor. Because the number of
electrons in a semiconductor is very large, it is impossi- ble to follow the
motion of each individual particle. We will develop the statistical behavior
of electrons in a crystal, noting that the Pauli exclusion principle is an im-
portant factor in determining the statistical law the electrons must follow.
The result- ing probability function will determine the distribution of
electrons among the avail- able energy states. The energy band theory
and the probability function will be used extensively in the next chapter,
when we develop the theory of the semiconductor in equilibrium

1.2 Objective
as a matter of learning to know and understand the topic of the
quantum theory of solids.

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Literature review
2.1 Allowed and forbidden energy bands

In one-electron atom

Only discrete values of energy are allowed

The probability function shows that the electron is not localized at a
given radius
We can extrapolate these single- atoms results to a crystal and
quantitatively derive the concepts of allowed and forbidden energy
bands

2.1.1 Formation of energy bands

Fig. (a) shows the radial probability density function for the lowest
electron energy state of the single, non-interacting hydrogen atom Fig.
(b) shows the radial probability curves for two atoms that are in close
proximity to each other Due to Pauli exclusion principle, no two electrons
may occupy the same quantum state, the interaction of two electrons give
each discrete quantized energy level splitting into two discrete energy
levels

By pushing the numbers of hydrogen type atoms together with a regular

periodic arrangement, the initial quantized energy level will split into a
band of discrete energy levels. The Pauli exclusion principle states that
the joining of atoms to form a system (crystal) does not alter the total
number of quantum states . The discrete energy must split into a band of
energies in order that each electron can occupy a distinct quantum state

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For a system with 1019 one-electron atoms with a width of allowed energy
band of 1 eV, if the discrete energy states are equidistant, then the
energy levels are separated by 10-19 eV, which is extremely small.

For a atom contains electrons up through the n=3 energy level,

when we bought these atoms close together from initially far apart. The
n=3 energy shell will begin to interact initially, followed by n=2 energy
shell interaction and nally the innermost n=1 shell interaction. If ro is
the equilibrium interatomic distance, then at this distance we have ,
Bands of allowed energies (electrons may occupy) and Bands of forbidden
energies.

Isolated silicon atom silicon

crysta

1. For silicon crystal

3s states corresponds to n=3 and l=0 ( containing 2 quantum
states) (n=3, l=0, s=-1/2, +1/2)
3p states corresponds to n=3 and l=1 ( containing 6 quantum
states)
n=3, l=+1, m=1, s=-1/2, +1/2

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m=0, s=-1/2, +1/2

m=-1, s=-1/2, +1/2

As the interatomic distance decreases, the 3s and 3p states and gradually

merge together to form broad band. At the equilibrium interatomic
distance, the broad band has again split with 4 quantum states per atom
in the lower band and 4 quantum states per atom in the upper band.

The upper band is assigned as conduction band the lower band is

call valence band
Since each Si atom has only 4 valence electrons
At 0 K, electrons are in the lowest wnergy states all states in
the valence band will be full, and all states in the conduction
band will be empty

2.1.1 The Kronig-Penney Model

In the previous section, we discussed qualitatively the spitting of

allowed electron energies as atoms are brought together to form a crystal.
The concept of allowed and forbidden energy bands can be developed
more rigorously by considering quantum mechanics and Schrodingers
wave equation. It may be easy for the reader to get lost in the following
derivation, but the result forms the basis for the energy-band theory of
semiconductors.

The potential function of a single, noninteracting, one-electron atom

is shown in Figure 3.5a. Also indicated on the gure are the discrete
energy levels allowed for the electron. Figure 3.5b shows the same type of
potential function for the case when several atoms are in close proximity
arranged in a one-dimensional array. The po- tential functions of adjacent
atoms overlap, and the net potential function for this case is shown in
Figure 3.5c. It is this potential function we would need to use in
Schrodingers wave equation to model a one-dimensional single-crystal
material.

The solution to Schrodingers wave equation, for this one-

dimensional single- crystal lattice, is made more tractable by considering
a simpler potential function. Figure 3.6 is the one-dimensional Kronig
Penney model of the periodic potential function, which is used to
represent a one-dimensional single-crystal lattice. We need to solve
Schrodingers wave equation in each region. As with previous quantum
me- chanical problems, the more interesting solution occurs for the case
when E < V0, which corresponds to a particle being bound within the
crystal. The electrons are contained in the potential wells, but we have the
possibility of tunneling between wells. The KronigPenney model is an

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idealized periodic potential representing a one-dimensional single crystal,

but the results will illustrate many of the important features of the
quantum behavior of electrons in a periodic lattice. To obtain the solution
to Schrodingers wave equation, we make use of a math- ematical
theorem by Bloch. The theorem states that all one-electron wave
functions,

Kronig-Penny Model

Block Theorem, The theorem states that all one-electron wave functions
involving periodically varying potential energy functions must be of the
form

The general time-independent wave function

Time-independent Schrodinger wave equation

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Region I:

Region II :

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From the above 4 eq, derived from 4 BCs, we obtain the parameter k in
relation of the total energy E (through the parameter )and the potential
function Vo (through the parameter )

Kronig-Penny Model

2.1.3 The k-space diagram

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E-k diagram

The right gure shows the energy E as a function of the wave number
k.
The plot shows the concept of allowed energy bands for particle
propagating in the crystal lattice.
Since the energy E is discontinuities, we also have the concept of
forbidden energy for particles in the crystal.

2.2 Electrical conduction in solids

For covalent bonding of silicon crystal, each silicon atom is surrounded

by 8 valence electrons. 4 from itself, 4 from the 4 nearest Si neighbor. For
N silicon atoms in the crystal, there are 4 N energy states in lower valence
band and 4N energy states in higher conduction band. Each energy state
allow only one electron to reside. At T=0K, all valence electrons are lying
in their lowest energy states, valence band, i.e. the valence band is fully
occupied and the conduction band is completely empty.

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Covalent bond breaking

At T>0K, a few valence band (VB) electrons may gain enough

thermal energy to break the covalent band and jump into
conduction band (CB)
VB: covalent bonding position
CB: elsewhere
Since the pure semiconductor is neutrally charged, as the negatively
charged electron breaks away from its covalent bonding position,a
positively charged empty state is created in the original covalent
bonding position in the VB

At T=0K, the energy states in the VB in E-k diagram are completely

full, and the states in CB are empty (Fig. (a))
At T>0K, a few valence band (VB) electrons may gain enough
thermal energy to break the covalent band and jump into CB (Fig
(b))

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2.3 Extension to three dimensions

The basic concept of allowed and forbidden energy bands comes

from the electrons moving in periodic potential arrangement in crystal
lattice. For three dimensional crystal, the distance between atoms
variesas the direction through the crystal changes

The E-k diagram is symmetric in k so that no new information is

obtained by displaying the negative axis. In following plot of E-k
diagrams, E-k diagrams at two directions are plotted. [100] portion of
the diagram with +k to the right and [111] portion of the diagram with
+k to the left are plotted

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Direct bandgap
the minimum conduction band is at k=0 so that the transitions
for electron between CB & VB can take place with no change in
crystal momentum.
Indirect bandgap
the minimum conduction band occurs not at k=0 so that the
transitions for electron between CB & VB includes an interaction
with the crystal.

Conclusions
Expand the concept of discrete allowed electron energies that occur
in a single atom to a band of allowed electron energies in a single-crystal
solid. First we will qualitatively discuss the feasibility of the allowed energy
bands in a crystal and then we will develop a more rigorous mathematical
derivation of this the- ory using Schrodingers wave equation. This energy
band theory is a basic principle of semiconductor material physics and can
also be used to explain differences in electrical characteristics between
metals, insulators, and semiconductors. Since current in a solid is due to
the net ow of charge, it is important to deter- mine the response of an
electron in the crystal to an applied external force, such as an electric
eld.The movement of an electron in a lattice is different than that of an
elec- tron in free space. We will develop a concept allowing us to relate
the quantum me- chanical behavior of electrons in a crystal to classical
Newtonian mechanics.

This analysis leads to a parameter called the electron effective

mass.As part of this devel- opment, we will nd that we can dene a new
particle in a semiconductor called a hole.The motion of both electrons and
holes gives rise to currents in a semiconductor. Because the number of
electrons in a semiconductor is very large, it is impossi- ble to follow the
motion of each individual particle. We will develop the statistical behavior
of electrons in a crystal, noting that the Pauli exclusion principle is an im-
portant factor in determining the statistical law the electrons must follow.
The result- ing probability function will determine the distribution of

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 Engineering Mathematics

electrons among the avail- able energy states. The energy band theory
and the probability function will be used extensively in the next chapter,
when we develop the theory of the semiconductor in equilibrium

Acknowledgements
thank you submitted for the parties involved in the completion of
this task, also did not forget to thank for the lecturer on this course for the
granting of an independent task which can increase knowledge about
engineering mathematics.

References
- Chapter 3 Introduction to Quantum Theory of Solids W.K. Chen
Electrophysics, NCTU
- Kano, K. Semiconductor Devices. Upper Saddle River, NJ: Prentice
Hall, 1998. 2.
- Kittel, C. Introduction to Solid State Physics, 7th ed. Berlin: Springer-
Verlag, 1993. 3.
- McKelvey, J. P. Solid State Physics for Engineering and Materials
Science. Malabar, FL.: Krieger, 1993.

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