Color Diagrams in PDF

Principles of
Electronic
Materials and
Devices
Second Edition

S. O. Kasap

© 2002 McGraw-Hill

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 H) A­ H* A­
H H
Two hydrogen atoms
approaching each other.
y1I(H)) y1I(H*)

H
) 4=¥ *

Bonding Molecular Orbital

ys = y1I(H)) + yIH*)
H
=

H
ys* = y1I(H)) ­ y1I(H*)
Antibonding Molecular Orbital

Fig. 4.1: Formation of molecular orbitals, bonding and antibonding

( ys and ys* ) when two H atoms approach each other. The two
electrons pair their spins and occupy the bonding orbital ys.
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 H H H H
(a) |ys |2 |ys* |2

(b)

Fig. 4.2: (a) Electron probability distributions for bonding and

antibonding orbitals, ys and ys*. (b) Lines represent contors of
constant probability.
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 E

ys*

Es*(R) SYSTEM
(a) E1s y1s 2 H-Atoms
0 2 Electrons
Bonding 1 Electron/Atom
Energy
Es(R) 1 Orbital/Atom
Es(a)
ys
R, Interatomic
0 a R=¥ Separation

Es*

E1s E1s
(b) DE = Bonding
Es Energy

H -atom H2 H -atom

Fig. 4.3: Electron energy in the system comprising two hydrogen

atoms. (a) Energy of ysandys*vs. the interatomic separation, R.
(b) Schematic diagram showing the changes in the electron energy as
two isolated H atoms, far left and far right, come to form a hydrogen
molecule.
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 i(M)
i(M) R C

v(M) L

M
M0
(a)
Coupling i(M)
R C M
i(M) C

L L R
M
M1 M2
(b)

Fig. 4.4: (a) There is one resonant frequency, M0, in an isolated

LCR circuit. (b) There are two resonant frequencies in two coupled
LCR circuits. One below and the other above M0.
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 -s*

-1I -1I

-s
He-atom He-He He-atom
System

Fig. 4.5: Two He atoms have 4 electrons. When He atoms come

together 2 of the electrons enter the -sand 2 the -s*levels so
that theoverall energy is greater than two isolated He atoms.
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 Full pz
Half-Full O1s Bonding Orbital,OI
Half-Full px py py
px
O1s FN
px px
O1s
pz
pz
Full py
H F H­F

Fig. 4.6: H has one half emptyO1s orbital. F has one half empty px
orbital but full py and pz orbitals. The overlap betweenO1s and px
produces a bonding orbital and an antibonding orbital. The two
electrons fill the bonding orbital and thereby form a covalent bond
between H and F.
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 E
ψa
c
Ec
Symmetric A B C
ψc
ψb b
Eb System
Antisymmetric ψb E1s in isolation
3 H-Atoms
a
Ea 3 Electrons
ψc ψa
3 Orbitals (1s)
6 States (with spin)
Symmetric
Separation
R=a R=∞

(a) (b)

Fig. 4.7: (a) Three molecular orbitals from three ψ1s atomic orbitals
overlapping in three different ways. (b) The energies of the three
molecular orbitals labeled as a, b and c in a system with 3 H atoms
(highly simplified).
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 System of N Li Atoms
System of N Li Atoms ysolid(N)
Electron Energy in the

2p
ET E2p SYSTEM
FULL EMPTY
N Li Atoms
E2s N Electrons
2s
N Orbitals
EB 2N States
ysolid(1)
E1s
1s Interatomic
a ¥ Separation (R)
Solid Isolated Atoms

Fig. 4.8: The formation of a 2s-energy band from the 2s-orbitals

when N Li atoms come together to form the Li solid. The are N 2s-
electrons but 2N states in the band. The 2s-band therefore is only
half full. The atomic 1s orbital is close to the Li nucleus and
remains undisturbed in the solid. Thus each Li atom has a closed K-
shell (full 1s orbital).
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 Free electron
FULL EMPTY
- = 0 (Vacuum Level)
-3I
Electron energy

-2F
-2s

-1I
Interatomic
Separation (4)
4== 4=¥
The Solid Isolated Atoms

Fig. 4.9: As solid atoms are brought together from infinity, the
atomic orbitals overlap and give rise to bands. Outer orbitals overlap
first. The 3I orbitals give rise to the 3I band, 2F orbitals to the 2F
band and so on. The various bands overlap to produce a single band
in which the energy is nearly continuous.
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 - Overlapping energy
bands Free electron
-=0
3I Vacuum level

2F
Electron Energy
3F
3I
2I 2F
Electrons 2I

1I 1I
Solid Atom

Fig. 4.10: In a metal the various energy bands overlap to give a

single band of energies that is only partially full of electrons. There
are states with energies up to the vacuum level where the electron is
free.
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 Electron outside Electron Energy
the metal

Vacuum
0 7.2 eV
Level
. Empty levels
Electron inside
the metal - ­2.5 eV 4.7 eV
.

Levels occupied
-. by electrons

-* ­7.2 eV 0

Fig. 4.11: Typical electron energy band diagram for a metal All the
valence electrons are in an energy band which they only partially
fill. The top of the band is the vacuum level where the electron is
free from the solid (2- = 0).
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 -
E E
Lattice
Empty states scattering a¢
EFO EFO
b a DE
b¢
Electrons

0 p-x px p-x px
­x x
pav = 0 pav > 0

(a) (b) (c)

Fig. 4.12 (a) Energy band diagram of a metal. (b) In the absence of
a field, there are as many electrons moving right as there are
moving left. The motions of two electrons at each energy cancel
each other as for a and b. (c) In the presence of a field in the ­x
direction, the electron a accelerates and gains energy to a¢ where it
is scattered to an empty state near EFO but moving in the -x
direction. The average of all momenta values is along the +x
direction and results in a net electrical current.
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 8

-N
8(N)

Em
pty
-. lev
els

-* Ele
ctro
ns
-. - A8

Energy band diagram -* - A8

Fig. 4.13: Conduction in a metal is due to the drift of electrons

around the Fermi level. When a voltage is applied, the energy band is
bent to be lower at the positive terminal so that the electron's
potential energy decreases as it moves towards the positive terminal.
(Ex is the electric field.)
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 Molecular hydrogen and
helium
Liquid metallic hydrogen (with
helium)
Possible rocky core

Cloud tops (the atmospheric layer is

comparatively thin compared with Jupiter's
size)

Fig. 4.14: The interior of Jupiter is believed to contain liquid

hydrogen which is metallic (drawing adapted from T. Hey and P.
Walters, The Quantum Universe, Cambridge University Press,
1988; Fig. 7.1, p. 96)
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 Electron Energy
3F

3I

2F

2I

1I

Fig. 4.15: The electronic structure of Si.

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 z

O(3s)
O(3py)
Ohyb
y

x
O(3px) O(3pz)

(a) Isolated Si (b) Si preparing to bond

Fig. 4.16: (a). Si is in Group IV in the Periodic Table. An isolated

Si atom has 2 electrons in the 3s and 2 electrons in the 3p orbitals.
(b) When Si is about to bond, the one 3s-orbital and the three 3p-
orbitals become perturbed and mixed to form four hybridized
orbitals, Ohyb, called sp3 orbitals which are directed towards the
corners of a tetrahedron. The Ohyb orbital has a large major lobe
and a small back lobe. Each Ohyb orbital takes one of the four
valence electrons.
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 (a) (b) (c) (d)
O)
Ohyb CONDUCTION BAND

O)
3F
Energy gap, -C
3I
O*
Si ATOM

VALENCE BAND
Ohyb O*

Si CRYSTAL

Fig. 4.17: (a) Formation of energy bands in the Si crystal first

involves hybridization of 3I and 3F orbitals to four identical Ohyb
orbitals which make 109.5° with each other as shown in (b). (c) Ohyb
orbitals on two neighboring Si atoms can overlap to form O*or O).
The first is a bonding orbital (full) and the second is an antibondiong
orbital (empty). In the crystal O* overlap to give the valence band
(full) and O) overlap to give the conduction band (empty).

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 CB

Electron energy
-?
Thermal -C
excitation
-L

VB

Fig. 4.18: Energy band diagram of a semiconductor. CB is the

conduction band and VB is the valence band. At 0 K, the VB is full
with all the valence electrons.
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 -x

VACUUM
e­ Fext
a=
me
Fext

x
(a)
CRYSTAL

Fint
Fext
a=
me*

x
(b)

Fig. 4.19: (a) An external force Fext applied to an electron in

vacuum results in an acceleration avac = Fext / me . (b) An external
force Fext applied to an electron in a crystal results in an
acceleration acryst = Fext / me*. (Ex is the electric field.)
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 (a) (b) (c) (d)

E
E

g(E)
Energy Band

Fig. 4.20: (a) This arbitrary atom in a single plane has 4 nearest
neighbors. Isolated from others, this system of 5 interacting atoms
would have 5 split energy levels with the widest energy separation;
the interaction is between nearest neighbors. (b) There are eight 4th-
neighbors on this plane. In isolation from the rest, this 9-atom
system would have 9 split energy levels which are narrowly
separated as the atoms are further isolated. (c) In the crystal there
are hundreds and thousands of distant neighbors so the number of
energy levels, which are narrowly split in energy, will be
correspondingly very large. Note: This is only an intuitive picture.
(d) The density of states, g(E) across an energy band.
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 n2

n12 + n22 = n'2

5
4
3
n1 = 1
n2 = 3 2
1
­n1 n1
0 1 2 3 4 5 6
n1 = 2, n2 = 2
­n2

Fig. 4.21: Each state, electron wavefunction in the crystal, can be

represented by a box at n1,n2.
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 n3
In here n12+n22+n32 ≤ n'2

Vol. = 1/8(4/3 πn'3)

n'

n2

n1

Fig. 4.22: In three dimensions, the volume defined by a sphere of

radius n' and the positive axes n1, n2 and n3, is all the possible
combinations of poisitive n1, n2 and n3, values which satisfy
n12+n22+n32 ≤ n'2.
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 Energy EF
Band
EB
(a)
High energy
X-ray photon
electron
bombardment Ejected electron
Inner Shell EL-shell
Intensity of
emitted X-rays
(b) from Al

Energy (eV)
50 60 70 80

50 60 70 80
Energy (eV)
(c) Solid

(d) Vapor
Wavelength (nm)
24 22 20 18 16

Fig. 4.23 (a) High energy electron bombardment knocks out an electron
from the closed inner L-shell leaving an empty state. An electron from
the energy band of the metal drops into the L-shell to fill the vacancy and
emits a soft X-ray photon in the process. (b) The spectrum (intensity vs
photon energy) of soft X-ray emission from a metal involves a range of
energies corresponding to transitions from the bottom of the band and
from the Fermi level to the L-shell. The intensity increases with energy
until around EF where it drops sharply. (c) and (d) contrast the emission
spectra from a solid and vapor (isolated gas atoms).
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 O4
O2
Interaction -4
-2

O1
O3
-1
-3

Fig. 4.24: Two electrons initially with wavefunctions O1 and O2 at -1
and -2 interact and end up at different energies at -3 and -4. Their
corresponding wavefunctions are O3 and O4.
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 E

µ exp(­E/kT)

E2

E1

0 N(E)
N1 N2

Fig. 4.25: The Boltzmann energy distribution describes the statistics

of particles, e.g. electrons, when the particles do not interact with
each other, i.e. when there are very few electrons compared with the
number of available states.
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 -

62 > 61

6=0
-.

61

B(-)
0 1
/ 1
2

Fig. 4.26: The Fermi-Dirac function, B(-), describes the statistics of

electrons in a solid. The electrons interact with each other and the
environment so that they obey the Pauili Exclusion Principle.
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E E E E
EF +.
nE E n
TK 0

EF EF
C(E) = A E1/2
0

C(E) 0 1/ 1 f(E) nE = C(E)f(E)

2

(a) (b) (c) (d)

Fig. 4.27: (a) Above 0 K, due to thermal excitation, some of the

electrons are at energies above EF. (b) The density of states, C(E) vs
E in the band. (c) The probability of occupancy of a state at an
energy E is f(E). The product C(E)f(E) is the number of electrons
per unit energy per unit volume or electron concentration per unit
energy. The area under the curve with the energy axis is the
concentration of electrons in the band.
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 .(Mo) = 4.20 eV
Pt Mo
Vacuum Vacuum

.(Pt) = 5.36 eV
Fermi level
(a)

Fermi level
Electrons
Electrons

.(Pt) ­ .(Mo) = 1.16 eV = A,8

Vacuum
5.36 eV

Vacuum

4.20 eV
(b)
Fermi level

Fig. 4.28: When two metals are brought together, there is a contact
potential, ,8. (a) Electrons are more energetic in Mo so they tunnel
to the surface of Pt. (b) Equilibrium is reached when the Fermi levels
are lined up.
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 1.1V

Mo Pt

1= 0

Mo Pt

1.1V

Fig. 4.29: There is no current when a closed circuit is formed from

two different metals, even though there is a contact potential at
each contact. The contact potentials oppose each other.
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 Temperature, ,6

Hot Cold

Conductor
- -

-.0 -.+

B(-) B(-)
0 1 0 1
Voltage, ,8
+ ­
+ ­
Hot + ­ Cold
+ ­
+ ­

Fig.4.30: The Seebeck effect: A temperature gradient along a

conductor gives rise to a potential difference.
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 = 5 negative > 5 positive
l l¢ l l¢
H C H C

Energy Energy

N N

Fig. 4.31: Consider two neighboring regions H (hot) and C (cold)

with widths corresponding to the mean free paths l and l¢ in H and
C. Half the electrons in H would be moving in +N direction and the
other half in ­N direction. Half of the electrons in H therefore cross
into C, and half in C cross into H.
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 Metal

Hot Cold
= 100 °C 0 °C
0
Metal mV Metal

Metal
type A

Hot Cold

> 100 °C 0 °C
0
Metal Metal
type B mV type B

Fig.4.32: (a) If same metal wires are used to measure the Seebeck
voltage across the metal rod, then the net emf is zero. (b)The
thermocouple from two different metals, type A and B. The cold
end is maintained at 0 °C which is the reference temperature. The
other junction is used to sense the temperature. In this example it is
heated to 100 °C.
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 80
E-Type
70

60

50
J-Type
emf (mV)

40

30 K-Type

20
T-Type S-Type
10

0
0 200 400 600 800 1000
Temperature (°C)

Fig. 4.33: Output emf vs temperature (°C) for various termocouples

between 0 to 1000°C.
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 1 1
Plate or Anode Saturation current
Vacuum

Cathode
Filament 8

= >

Fig. 4.34: (a) Thermionic electron emission in a vacuum tube.

(b) Current-voltage characteristics of a vacuum diode.
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 E E

Free Electron
T3 T3
EF + . T2 T2
T1 T1
EF

0 f(E)
0 1.0 0 n(E) = C(E)f(E)
Probability Electron concentration
per unit energy

Fig. 4.35: Fermi Dirac function, f(E) and the energy density of
electrons, n(E), (electrons per unit energy and per unit volume) at three
different temperatures. The electron concentration extends more and
more to higher energies as the temperature increases. Electrons with
energies in excess of EF+. can leave the metal (thermionic emission).
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 Image 2- Applied 2- Net 2-
-. + . -. + .
-. + .ABB

0 N N N

(a) (b) (c)

Fig. 4.36: (a) 2- of the electron near the surface of a conductor, (b)
Electron 2- due to an applied field e.g. between cathode and anode
(c) The overall 2- is the sum.
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 PE(x)
EF + .eff
Vo

e­
EF EF
(a)

0 x
0 xF x = 0 x = xF
Metal Vacuum (b)

Grid or Anode
Cathode

-
?

HV V

Fig. 4.37 (a) Field emission is the tunneling of an electron at an

energy EF through the narrow PE barrier induced by a large applied
field. (b) For simplicity we take the barrier to be rectangular. (c) A
sharp point cathode has the maximumfield at the tip where the field-
emission of electrons occurs.
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 M

=

x
O X
V(x) En

E3
E2
E1
E0
-x +x -x +x
O O
> ?

Fig. 4.38: (a) Harmonic vibrations of an atom about its equilibrium

position assuming its neighbors are fixed. (b) The PE curve V(x) vs.
displacement from equilibrium, x. (c) The enegy is quantized.
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 =
xr = ra No vibrations
x
0 a 2a ra (N-1)a
ur
> L-wave

ur
? T-wave

Fig. 4.39: (a) A chain of N atoms through a crystal in the absence of

vibrations. (b) Coupled atomic vibrations generate a traveling
longitudinal (L) wave along x. Atomic displacements (ur) are parallel
to x. (c) A transverse (T) wave traveling along x. Atomic
displacements (ur) are perpendicular to the x-axis. b and c are
snapshots at one instant.
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 ω vg

B
ωmax A vgmax

−K K K
−π/a 0 π/a 0 π/a

(a) (b)

Fig. 4.40: (a) Frequency ω vs. wavevector K relationship for lattice

waves. (b) Group velocity vg vs. wavevector K.
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 q=1

q=2

q=4

q=N

Fig. 4.41: Four examples of standing waves in a linear crystal

corresponding to q = 1, 2 and 4. q is maximum when alternating
atoms are vibrating in opposite directions. A portion from a very
long is crystal shown.
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 Density of States g(w)

0 1 2 3 4 5
w (1023 radians/s) w max

Fig. 4.42: Density of states for phonons in copper. The solid curve
is deduced from experiments on neutron scattering . The broken
curve is the three-dimensional Debye approximation, scaled so that
the areas under the two curves are the same. This requires that
w max = 4.5 ´ 1013 radians s-1, or a Debye characteristic
temperature T, = 344 K.
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 1 25
Cm = 3R
0.9 Cu
0.8 Si (TD = 625 K) 20
0.7
0.6 15
Cm
Cm/(3R) 0.5
J mole-1
0.4 10
0.3
0.2 5
0.1
0 0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
T / TD

Fig. 4.43: Debye constant-volume molar heat capacity curve. The

dependence of the molar heat capacity Cm on temperature with
respect to the Debye temperature: Cm vs. T/TD. For Si, TD = 625 K
so that at room temperature (300 K), T/TD = 0.48 and Cm is only
0.81(3R).
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 KH-1 KH KH+1

N
=

Fig. 4.44:Atoms executing longitudinal vibrations parallel to N.

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 Unharmonic
interaction

Hot ! Cold


Direction of heat flow

Fig. 4.45: Phonons generated in the hot region travel towards the
cold region and thereby transport heat energy. Phonon-phonon
unharmonic interaction generates a new phonon whose momentum
is towards the hot region.
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 100000

10000
Sapphire
k (W m-1 K-1)

1000

100

MgO
10

1
1 10 100 1000
Temperature (K)

Fig. 4.46: Thermal conducitivity of Sapphire and MgO as a

function of temperature
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 - Final momentum
pB pB
A- pE DK
q
Initial pE
momentum Phonon

Fig. 4.47: Low angle scaterring of a conduction electron by a phonon.

(E is the electric field.)
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 Reflected waves

Backward wave A' B' C'

O-k
Ok
Forward wave
x
A B C
a

Fig. 4.48: An electron wave propagation through a linear lattice. For

certain k values the reflected waves at successive atomic planes
reinforce each other to give rise to a reflected wave travelling in the
backward direction. The electron then cannot propagate through the
crystal.
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 k=±π/a
2
|ψc|
Energy = Ec

|ψs|2
Energy = Es

Fig. 4.49: Forward and backward waves in the crystal with k = ± π/a
give rise to two possible standing waves, ψc and ψs. Their probability
density distributions, |ψc|2 and |ψs|2 , have maxima either at the ions
or between the ions.
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 E

Second First Second

Brillouin Brillouin Brillouin Band
Zone Zone Zone

2V 2 Energy Forbidden

Energy
gap energies

Band

Es Energy gap Allowed

2V 1
Ec energies
Band
-k k
−2π/a −π/a O π/a 2π/a

Fig. 4.50: The energy of the electron as a function of its wavevector

k inside a one-dimensional crystal. There are discontinuities in the
energy at k = ±nπ /a values where the waves suffer Bragg
reflections in the crystal. There are energy gaps at these k values.
For example, there can be no energy value for the electron between
Ec and Es. Es - Ec is therefore an energy gap at k = ±π /a. Away
from the critical k values, the E-k behavior is like that of a "free"
electron, E increasing with k as E = (hk)2/2me. These energies fall
within an energy band inside a solid.
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 k1 Diffracted electron x [10]
45° 45°
q
Electron k k2 k3
y [11]
q [01]

a (01) Planes
45°
a/Ö2

a
(11) Planes
(10) Planes

Fig. 4.51: Diffraction of the electron in a two dimensional cubic

crystal. Diffraction occurs whenever k has a component satisfying
k1 = ±np /a, k2 = ±np /a or k3 = ±np Ö2/a . In general terms, when
ksinq= np /a.
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 E
Second
Band Brillouin Zone

Energy gap

Band First
Brillouin Zone
k1[10]
E
Band Second Brillouin
Zone
Energy gap

First
Band
Brillouin Zone
k3 [11]
π √2π
a a

Fig. 4.52: The E-k behavior for the electron along different
directions in the two dimensional crystal. The energy gap along
[10] is at π /a whereas it is at √2 π /a along [11].
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 Energy gap

2nd BZ 2nd BZ
band &
1st BZ
Energy gap overlapped
band
1st BZ
band
Bands overlap
[10] [11]
energy gaps
(a) Metal

2nd BZ
band

Energy gap Energy gap = -C

1st BZ
band

[10] [11] Overlapped

energy gaps
(b) Semiconductor and insulator

Fig. 4.53: (a) Metal: For the electron in a metal there is no apparent
energy gap because the 2nd BZ (Brillouin Zone) along [10] overlaps
the 1st BZ along [11]. Bands overlap the energy gaps. Thus the
electron can always find any energy by changing its direction.
(b) Semiconductor or insulator: For the electron in a semiconductor
there is an energy gap arising from the overlap of the energy gaps
along [10] and [11] directions. The electron can never have an
energy within this energy gap, -C.
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 k2 [01]
Second Brillouin
Zone
k3 [11]
First Brillouin
Zone

F F k1 [10]
2F a a 2F
a a

Fig. 4.54: The Brillouin zones in two dimensions for the cubic
lattice. The Brillouin zones identify the boundaries where there are
discontinuities in the energy, where there are energy gaps.
From Principles of Electronic Materials and Devices, Second Edition, S.O. Kasap (© McGraw-Hill, 2002)
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 ky [01]

First BZ k [11]

Second BZ
7
9
5 11
O kx [10] ky [01]
1 4.5
2
3 6
First BZ k [11]

Energy contour Second BZ

for E = 3 eV in
12
the first BZ P 14
10 16
O
(a) 1 4.5 kx [10]
2
3 6

Energy contour
for E = 3 eV in
the first BZ
(b)

Fig. 4.55: Energy contors in k space (space defined by kx, ky). Each
contour represents the same energy value. Any point P on the contor
gives the values of kx and ky for that energy in that direction from O.
For the point P, E = 3 eV and OP is k along [11]. (a) In a metal the
lowest energy in the second zone (5 eV) is lower than the highest
energy (6 eV) in the first zone. There is an overlap of energies
between the Brillouin zones. (b) In a semiconductor or an insulator,
there is an energy gap between the highest energy contor (6 eV) in the
first zone and the lowest energy contor (10 eV) in the second zone.
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 1st BZ boundary
Fermi surface

1st BZ

Li, Na or K Cu, Ag or Au

2nd BZ 2nd BZ
1st BZ boundary Boundary
boundary 1st BZ
Boundary

Be, Cd, Zn Semiconductor

Fig. 4.56: Schematic sketches of Fermi surfaces in two dimensions

to represent qualitatively various materials. (a) Monovalent Group IA
metals (b) Group IB metals (c) Be (Group IIA), Zn and Cd (Group
IIB) (d) A semiconductor.
From Principles of Electronic Materials and Devices, Second Edition, S.O. Kasap (© McGraw-Hill, 2002)
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