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Solid State PhysicsUNIST, Jungwoo Yoo
1. What holds atoms together - interatomic forces (Ch. 1.6)2. Arrangement of atoms in solid - crystal structure (Ch. 1.1-4) - Elementary crystallography - Typical crystal structures - X-ray Crystallography3. Atomic vibration in solid - lattice vibration (Ch. 2) - Sound waves - Lattice vibrations - Heat capacity from lattice vibration - Thermal conductivity4. Free electron gas - an early look at metals (Ch. 3) - The free electron model, Transport properties of the conduction electrons---------------------------------------------------------------------------------------------------------(Midterm I) 5. Free electron in crystal - the effect of periodic potential (Ch. 4) - Nearly free electron theory - Block's theorem (Ch. 11.3) - The tight binding approach - Insulator, semiconductor, or metal - Band structure and optical properties6. Waves in crystal (Ch. 11) - Elastic scattering of waves by a crystal - Wavelike normal modes - Block's theorem - Normal modes, reciprocal lattice, brillouin zone7. Semiconductors (Ch. 5) - Electrons and holes - Methods of providing electrons and holes - Transport properties - Non-equilibrium carrier densities8. Semiconductor devices (Ch. 6) - The p-n junction - Other devices based on p-n junction - Metal-oxide-semiconductor field-effect transistor (MOSFET)---------------------------------------------------------------------------------------------------------------(Final)
All about atoms
backstage
All about electrons
Main character
Main applications
Solid State PhysicsUNIST, Jungwoo Yoo
The effect of periodic potentials
1. Nearly free electron theory
2. Block theorem and exactly soluble model
2. Insulator, semiconductor, or metal
3. Band structure and optical properties
4. The tight binding approach
Solid State PhysicsUNIST, Jungwoo Yoo
The Free Electron Model
In free electron model: the positive ion cores is spread uniformly throughout the metal so that the electrons move in a constant electrostatic potential. No details of crystal structure No el-ions interaction, No el-el interaction
Solid State PhysicsUNIST, Jungwoo Yoo
Nearly Free Electron Theory
Nearly free electron model: Start with free electron model and consider the periodic potential as a small perturbation on the free electron potential. In reality, the potential is quiet large and this perturbation calculation are only qualitatively correct
Solid State PhysicsUNIST, Jungwoo Yoo
For 3D
The Free Electron Model
H 22
2ˆ
mH
From the periodic boundary condition,
),,(),,( zyxLzLyLx
1ikLe pL
k2
a
2xk p
L
2yk q
L
2zk r
L
m
k
2
22 )(
2222
2
zyx kkkm
Solution of the schrödinger equation
)(
2/12/1
11),,( zkykxkirki zyxe
Ve
Vzyx
Represent running wave with carrying momentum kp
Solid State PhysicsUNIST, Jungwoo Yoo
The Free Electron Model
rkie
~
a
,sin2 an ....3,2,1n
For 1 dimension, ,2an
a
nk
Solid State PhysicsUNIST, Jungwoo Yoo
For 1D ,1
),,( ikxeL
zyx m
k
2
22 Represent running wave with car-
rying momentum kp
The dispersion relation gives,
0 a
a
2
a
a
3
a
2a
3
k
The Bragg’s law for the 1D crystal:
sin2d n
ank
Nearly Free Electron Theory
)/sin(2)/exp()/exp()(
)/cos(2)/exp()/exp()(
axiaxiaxi
axaxiaxi
For wave number of , We can form two different standing
waves from the two traveling waves )/exp( axia
x
ank
For wavenumber of
Electronic wave become standing waveinstead of running wave
Solid State PhysicsUNIST, Jungwoo Yoo
Nearly Free Electron Theory
In quantum mechanics, the probability density of a particle in a position x given
by wavefunction as *2 x
Potential energy of is lower than that of the traveling wave,
whereas the potential energy of is higher than that of the traveling
wave.
)()(
),(cos)()( 22
a
xx
)(sin)()( 22
a
xx
The probability density of traveling wave
.const ikxikxx ee
Solid State PhysicsUNIST, Jungwoo Yoo
Nearly Free Electron Theory
At (Brillion zone boundary), the energy difference between and
introduce energy gap .
ak
)( )(
gE
,cos2
)(
a
x
L
a
x
L
sin2
)(At , a
k
We express the potential energy of an electron in the crystal at point x as
a Fourier series
1
2cos)(
nn a
nxVxV
In mathematics, a Fourier se-ries decomposes any periodic function or periodic signal into the sum of a (possibly infinite) set of simple oscillating func-tions,
Normalization constant from
1)()()()(00 LL
dxdx
Solid State PhysicsUNIST, Jungwoo Yoo
Nearly Free Electron Theory
L
nn
L
g a
x
a
x
a
nxVdx
LxdxVE
0
22
00
22sincos
2cos
2)()()(
100
2cos
2cos
2V
a
x
a
nxVdx
L
L
nn
Only n=1 survive, all other terms are orthogonal to n=1
Forbidden band
First allowed band
Second allowed band
0a
a
k
gE
0a
a
k
Free electron
Solid State PhysicsUNIST, Jungwoo Yoo
Nearly Free Electron Theory
0a
a
k
Energy gapEnergy band
1VEg
a
2
a
3
a
3
a
2
2VEg Energy gap
Energy band
Energy band
First BrillouinZone
SecondZone
SecondZone
ThirdZone
ThirdZone
Solid State PhysicsUNIST, Jungwoo Yoo
Block Theorem
Block have proved the important theorem that the solutions of the Schrödinger equation for a periodic potential must be of a special form:
)exp()()( rkirur kk
Where has the period of the crystal lattice with )(ruk
)()( ruTru kk
T
: lattice translation vec-tor
: Block function
Block theorem: The eigenfunctions of the wave equation for a periodic poten-
tial are the product of a plane wave times a function with the
periodicity of the crystal lattice.
)exp( rki
)(ruk
Solid State PhysicsUNIST, Jungwoo Yoo
An exactly-soluble model
)(xV
xb)( ba 0 a ba
0V
Kronig-Penny model of 1D periodic potential
,ˆ H )(2
ˆ2
2
xVxm
H
Periodic potential
Block showed the solution of this type of equation has the following form:
ikxexux )()( )(xu is a periodic function of the lattice
ikAexAx )()( )()0()( baikexbbaxa
III III II II II II
Solid State PhysicsUNIST, Jungwoo Yoo
An exactly-soluble model
I :
at x = 0, boundary condition gives
xixiI BeAex )(
xxII DeCex )(II :
from Block theorem: )()0()( baikexbbaxa
boundary condition gives
02)(
22
Em
dx
xd
0)(2)(
22
VEm
dx
xd
2
2
mE
2
)(2
EVm
)()()( baikII eba a
at x = a,
)()( xx III
00
)()(
x
II
x
I
dx
xd
dx
xd DCBA
)()( DCBAi a
ax
II
ax
I
dx
xd
dx
xd
)()(
)()( xx III )()()( baikbbaiaiI eDeCeBeAea
)()()( baikbbaiai eDeCeBeAei a
DCBA
)()( DCBAi
)()( baikbbaiai eDeCeBeAe
)()()( baikbbaiai eDeCeBeAei
Solid State PhysicsUNIST, Jungwoo Yoo
An exactly-soluble model
0
0
0
01111
)()(
)()(
D
C
B
A
eeeeeiei
eeeeee
ii
baikbbaikbaiai
baikbbaikbaiai
Secular Equation: it has non-trivial solution (A,B,C,D) only when the determinant is 0
0
1111
)()(
)()(
baikbbaikbaiai
baikbbaikbaiai
eeeeeiei
eeeeee
ii
)(cos)cos()cosh()sin()sinh(2
22
bakabab
Solid State PhysicsUNIST, Jungwoo Yoo
An exactly-soluble model
)(cos)cos()cosh()sin()sinh(2
22
bakabab
If we represent the potential by the periodic delta functionthen V0 is very large and b is very small, such a way that V0b is finite.
In this limit, and k 1b bb )sinh( 1)cosh( b
kaaaa
Pcos)cos()sin(
2
2
2 mVabab
P
1cos1 ka
a
Solid State PhysicsUNIST, Jungwoo Yoo
An exactly-soluble model
a) If P (or Vb) is large, the curve proceeds more steeply, the allowed bands are narrow
b) If P is smaller, the allowed bands become wider.
c) If P g 0,
a free electron
d) If P g ∞,
infinite potential well
kaa coscos
2
2
mE
m
kE
2
22
0sin
a
a
0sin a
nmE
aa 2
2
22
2
a
n
mE
E
(a) (b) (c) (d)
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
We now consider how the occupation of the electron states in k-space is af-fected by the changes in the relation due to periodic potentials)(k
0a
a
k
Forbidden band
First allowed band
Second allowed band
gE
From periodic boundary condition,
pNa
k2
N possible k values
Each states for the allowed k value can accommodate 2 electrons
One up-spin, the other down-spin
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
For a solid with monovalent atoms: each atoms contribute one conduction electron
For a ground state (T = 0), electrons are filled up to Fermi energy corresponds to a
k2
Therefore, there is allowed state right above the Fermi energy
0a
a
k
Forbidden band
First allowed band
Second allowed band
gE
F
a2
a2
If electric field applied, the wavenumbers shift with no additional energy we expect metallic behavior for the solids with monovalent atoms a relation near the Fermi energy similar to the free electrons)(k
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
For a solid with divalent atoms: each atoms contribute two conduction electron
For a ground state (T = 0), electrons are filled up to first Brillouin zonea
k
Therefore, there is no allowed state right above the Fermi energy
At finite T, if is sufficiently small, some electrons can thermally excited into the second Brillouin zone a semiconductor behaviorFor a larger , the materials would continue to act as an insulator at finite T.
a Insulator at T = 0
0a
a
k
Forbidden band
First allowed band
Second allowed band
gEF
gE
gE
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
For a solid with trivalent atoms: each atoms contribute three conduction electronFor a ground state (T = 0), first Brillouin zone filled up, second Brillouin zone half-filled
a Metal at T = 0Therefore, there is allowed state right above the Fermi energy
In general, for odd-valence atoms, a metallic behavior for even-valence atoms, a insulating or semiconductor behaviorIn fact, number of valence electrons per primitive unit cellPosition of Brillouin zone determined by the periodicity of the lattice poten-tial size of primitive unit cell
0a
a
k
Forbidden band
First allowed band
Second allowed band
gE
F
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Now, let’s consider 2D crystal: a square crystal of side L by L with a atomic spacing a in square lattice
The energy gap occur when the electron waves are synchronized with the period-icity of the lattice a case of a boundary of the first Brillouin zone in 2D
akak yx /,/
The constant energy of electron can be de-picted as a concentric circlessince
)(22
22222
yx kkmm
k
xk
yk
ak y
akx
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
For a solid of monovalent atoms at T = 0
xk
ykFermi surface (line)
ak y
akx
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the Fermi surface is extended towards the zone boundary as it gets close.
0a
a
k
1
For 1D
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the Fermi surface is extended towards the zone boundary as it gets close.
xk
yk
ak y
akx
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the Fermi surface is extended towards the zone boundary as it gets close.
xk
yk
ak y
akx
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the Fermi surface is extended towards the zone boundary as it gets close.
xk
yk
ak y
akx
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the energy contour is extended towards the zone boundary as it gets close.
xk
yk
ak y
akx
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the energy contour is extended towards the zone boundary as it gets close.
xk
yk
ak y
akx
Similarly the increased energy outside the zone boundary moves a constant energy contours in towards the boundary
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the energy contour is extended towards the zone boundary as it gets close.
xk
yk
ak y
akx
Similarly the increased energy outside the zone boundary moves a constant energy contours in towards the boundary
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
With the crystal potential, the energy inside the first Brillouin zone is lower close to the zone boundary. So the energy contour is extended towards the zone boundary as it gets close.
xk
yk
ak y
akx
Similarly the increased energy outside the zone boundary moves a constant energy contours in towards the boundary
Perturbed energy con-tour
2)/2( aThe area of the first Brillouin zone is and the den-sity of running wave states in k-space is
22 )2/()( Lkk
Therefore the first Brillouin zone con-tains
NaLakk 22 )/()/2)((
k-statesa can accommodate 2N elec-
trons
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
To determine which states are actually occupied for a lattice of divalent atomsWe must satisfy i) we must fill an area of k-space equal to that of the first zone ii) we must fill all levels below some fixed energy
F
xk
yk
ak y
akx
Fermi surface
In this case, the electric field can shift Fermi surface, so the material is metallic
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
xk
yk
ak y
akx
Fermi surface
E
Effect of electric fields on electrons in bands
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Effect of electric fields on electrons in bands
xk
yk
ak y
akx
Fermi surface
E
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Effect of magnetic fields on electrons in bands
xk
yk
ak y
akx
B
v
Bve
Electron orbit in k-space
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
xk
yk
Effect of magnetic fields on hole
B
Near the top of the band
hole orbit in k-space
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Typical Fermi surface in 3D
Simple cubic
Face centered cubic
Fermi surface of copper
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
xk
yk
ak y
akx
For the free electron in 2D, states near the edge of the first Brillouin zone have larger energy than the some of states in second Brillouin zone.
1k
2k21 kk
Solid State PhysicsUNIST, Jungwoo Yoo
1D free electron bands
First Brillouin zone
Second zone
Third zone
First Brillouin zone
Second zone
Third zone
First Brillouin zone
Second zone
Third zone
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
2D free electron bands
First Brillouin zone
Second zone
Third zone
As the effect of periodic potential become larger
First Brillouin zone
Second zone
Third zone
First Brillouin zone
Second zone
Third zone
E
Solid State PhysicsUNIST, Jungwoo Yoo
For 2D divalent atoms, if the effect of periodic potential get strong a all electrons are occupied in first Brillouin zone a material become insulator
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
xk
yk
ak y
akx
Fermi surface
Solid State PhysicsUNIST, Jungwoo Yoo
0a
a
k
Energy gapEnergy band
1VEg
a
2
a
3
a
3
a
2
2VEg Energy gap
Energy band
Energy band
Extended zone scheme
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Solid State PhysicsUNIST, Jungwoo Yoo
0a
a
k
1VEg
a
2
a
3
a
3
a
2
2VEg
Repeated zone scheme
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Solid State PhysicsUNIST, Jungwoo Yoo
0a
a
k
1VEg
a
2
a
3
a
3
a
2
2VEg
Reduced zone scheme
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Insulator Metal, or semimetal Metal
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Direct and indirect transitions
Absorption of light can be direct and indirect transitions and need to satisfy conservation of energy and momen-tum
Rarely happen since the pho-ton momentum is very small
cEk /
Solid State PhysicsUNIST, Jungwoo Yoo
Classification of Crystalline Solids into Metals, Insulators, and Semiconductors
Optical properties of metal, insulator, and semiconductor
If bandgap is greater than 3.2 eV a insulator (no visible light can be ab-sorbed) bandgap is less than ~ 2.5 eV a semiconductor
For metal, they can absorb from low energy up to bandwidth
First Brillouin zone
Second zone
Third zone
Bandwidth determine limit of en-ergy of photon they can absorb
Silver has larger bandwidth than the gold and copper
Solid State PhysicsUNIST, Jungwoo Yoo
Tight binding model
Consider ion consists of two protons bound together by a single electron2H
R1
1
R1
2
R1 R2
21
bonding
R1 R2
21
Anti-bonding
I) Potential energy: electron density a lower for bonding
2
I) Kinetic energy: a lower for bonding
2
What’s the main origin of bonding ?
electron tends to be delocalizedin order to reduce its kinetic energy
The total wavefunction can be described as a linear combina-tion of each atomic orbital.
Solid State PhysicsUNIST, Jungwoo Yoo
Tight binding model
Now, let’s think about one electron in a periodic array of atoms.
We can take wavefunction of electron as a linear combination of electron orbital in each atom in whole crystal
n
nnkk rrar )()( ,
If we take , the wavefunction become a block function)exp(1
, nnk rkiN
a
Then, the expectation value for en-ergy
nmn m
mnkk HrrkiN
rHr )](exp[1
)()(
m
mkkk kitH )exp(
Putting, nmm rr
n
mkk dVrHrkiH )()()exp(
,)()( dVrHr
tdVrHr )()(
If we ignore all integral, except for the case of and nearest neighbor
nm rr
Solid State PhysicsUNIST, Jungwoo Yoo
Tight binding model
Tight binding model energy for 1D monoatomic chain
m
mkkk kitH )exp(
two nearest neighbor, with am
)cos(2)( kateetH ikaikakkk
tk 2
tk 2
-a a
Energy Bandwidth:
tW
tdVrHr )()(
The weaker the overlapa the narrower the energy band
Solid State PhysicsUNIST, Jungwoo Yoo
Feynman’s coupled mode approach
The coupled mode approach is concerned with the properties of coupled oscil-lating systems like mechanical oscillators (e.g. pendulums), electric circuits, acoustic systems, molecular vibrations, etc
Divide the system up into its components, investigate the properties of the individual components in isolation, and then reach conclusions about the whole system by assuming that the components are weakly coupled to each other
Then, the time dependent Schrödinger eqn. becomes
jj
jj
jj dt
dwiHw ˆ
),()(),( twrtr By separating vari-
ables, The generalized solution can be written as
j
jj twrtr )()(),(
)(2
ˆ 22
rVm
H
Time dependent Schrödinger eqn.
),(ˆ),( trHtrt
i
Solid State PhysicsUNIST, Jungwoo Yoo
Feynman’s coupled mode approach
Then multiply both sides by and integrate over the volume
dVdt
dwidVHw
jjk
jjk
jj ˆ
k
0kj
jk
CdV
jk
jk
if
if
Let’s consider system with two basic states, j=1, 2, then the differential eqn. becomes
2121111 wHwH
dt
dwi
2221212 wHwH
dt
dwi
Therefore, we get for each k j
jkjk wH
dt
dwi
Here, iskjH dVH jk ˆ
If the two states are not coupled. Then the solution becomes02112 HH
,exp 1111
t
HiDw
,exp 2222
t
HiDw
The probability of being state 1 and 2 respec-tively
,2
1
2
1 Dw ,2
2
2
2 Dw
Solid State PhysicsUNIST, Jungwoo Yoo
Feynman’s coupled mode approach
Coupled ? Uncoupled ?
Consider hydrogen molecular ion (two protons + one electron), then we can think about two ground states (1) the state when the electron is in the vicinity of proton1 and occu-pying the lowest energy level, and proton 2 is just alone with no electron of its own. (2) vice versa
+ +
++
(1)
(2)
If protons are brought closer to each other, electron can tunnel through the barrier and jump over from proton 1 to proton 2 and vice versa. This is what we mean by coupling. The two states are not entirely separate.
If two states are weakly coupled, even in the presence of coupling, it is still meaningful to talk about one or the other state. The states influence each other but may preserve their separate entities.
Putting coupling constant as A
AHH 2112
This leads
2101 AwwE
dt
dwi 201
2 wEAwdt
dwi
Solid State PhysicsUNIST, Jungwoo Yoo
Feynman’s coupled mode approach
Finally, we get AEE 0
Assuming weak coupling limit, the solution is of the form
,exp11
t
EiDw
,exp22
t
EiDw
Then we get2101 ADDEED
2012 DEADED
Which have a solution only if 00
0
EEA
AEE
A is tunneling probability, which vary exponentially with distance
E0 consists of the potential and kinetic energies of the electron and of the potential ener-gies of the protons
Ene
rgy
E
d
E0
A a
Ene
rgy
E
d
E0 + A
E0 - A
Solid State PhysicsUNIST, Jungwoo Yoo
Feynman’s coupled mode approach
From time-dependent Schrödinger eqn.
j
jkjk wH
dt
dwi Here, iskjH dVH jk ˆ
111 jjjj AwAwwE
dt
dwi
From j-th atoms, where dVHE jj ˆ1
dVHdVHA jjjj ˆˆ11
Trial solution, /iEtjj eKw
)( 111 jjjj KKAKEEK
j 1j 2j1j2j
a
Trial solution, jkx
j exK )(
)( )()(1
axkaxkkxkx jjjj eeAeEEe
a kaAEE cos21
Solid State PhysicsUNIST, Jungwoo Yoo
Tight binding model
Tight binding model energy for 2D monoatomic chain
m
mkkk kitH )exp(
four nearest neighbors ),0(),0,( aam
)cos(2)cos(2 aktaktH yxkkk
For divalent metal in 2D
xk
yk
Fermi surface plotted in a repeated zone scheme
Solid State PhysicsUNIST, Jungwoo Yoo
Tight binding model energy for a simple cubic
Tight binding model
m
mkkk kitH )exp(
6 nearest neighbor);0,0,( am
);0,,0( a ),0,0( a
))cos()cos()(cos( akakakt zyxk
Constant energy surface of simple cubic lattice
Solid State PhysicsUNIST, Jungwoo Yoo
Tight binding model
Tight binding model energy for bcc
8 nearest neighbor
)2
1cos()
2
1cos()
2
1cos(8 akakakt zyxk
Tight binding model energy for fcc
12 nearest neighbor
))2
1cos()
2
1cos()
2
1cos()
2
1cos()
2
1cos()
2
1(cos(4 akakakakakakt xzzyyxk
Constant energy surface of fcc lattice
m
mkkk kitH )exp(
Solid State PhysicsUNIST, Jungwoo Yoo
Effective MassThe effect of periodic potential on the dynamics of the conduction electron wavepackets can be taken into account by using an effective mass in the equations of motion rather than the bare mass .
The deviation of from the free electron mass can be easily appreciated by stating the ratio , which has values slightly above or below 1. This deviation mainly from the interaction between the drifting electrons and the atoms in a crystal. For example, an electron which is accelerated in an electric field might be slowed down slightly because of “collisions” with some atoms. The ratio of is then larger than 1. On the other hand, the electron wave in another crystal might have just the right phase in order that the response to an external electric field is enhanced. In this case, is smaller than 1.
mm
m mmm /
mm /
mm /
dk
d
dk
dvg
1
Fdk
d
dt
dp
dk
d
dt
dp
dk
d
dt
dk
dk
d
dt
dva g
2
2
22
2
22
2
2
2 1111
1
2
22
dk
daF
1
2
22
dk
dm
a
a
For free electron, m
k
2
22
a mm
Solid State PhysicsUNIST, Jungwoo Yoo
0a
a
k
Effective Mass
0a
a
k
0a
a
k
dt
dvg
k
1
2
22
dk
dm
Negative represent that states near the top of an energy band is equivalent to the unoc-cupied states behaving like pos-itively charged particles with positive masses.
a this fictitious particles are called holes, which play an im-portant role in the properties of semiconductors
m
Solid State PhysicsUNIST, Jungwoo Yoo
SummaryNearly free electron model: Start with free electron model and consider the periodic potential as a small perturbation on the free electron potential. In reality, the potential is quiet large and this perturbation calculation are only qualitatively correct
For 1D ,1
),,( ikxeL
zyx m
k
2
22
The Bragg’s law for the 1D crystal:
sin2d n
ank
ank
For wavenumber of
Electronic wave become standing waveinstead of running wave
0a
a
k
The two standing wave can be repre-sented as
)/sin()(
)/cos()(
ax
ax
),(cos)()( 22
a
xx
)(sin)()( 22
a
xx
.const ikxikxx ee
The probability density of traveling wave
*2 x
Solid State PhysicsUNIST, Jungwoo Yoo
Summary
Nearly free electron model
1
2cos)(
nn a
nxVxV
L
nn
L
g a
x
a
x
a
nxVdx
LxdxVE
0
22
00
22sincos
2cos
2)()()(
100
2cos
2cos
2V
a
x
a
nxVdx
L
L
nn
Only n=1 survive, all other terms are orthogonal to n=1
0a
a
k
Forbidden band
First allowed band
Second allowed band
gE
0a
a
k
Free electron
Solid State PhysicsUNIST, Jungwoo Yoo
Summary
Block theorem: The eigenfunctions of the wave equation for a periodic po-
tential are the product of a plane wave times a function with
the periodicity of the crystal lattice.
)exp( rki
)(ruk
)exp()()( rkirur kk
)()( ruTru kk
T
: lattice translation vec-tor
Block func-tion:
Where
)(xV
xb)( ba 0 a ba
0V
Kronig-Penny model of 1D periodic potential
III III II II II II
Solid State PhysicsUNIST, Jungwoo Yoo
Summary
boundary condition at x = 0, a gives
I : xixiI BeAex )(
xxII DeCex )(II :
02)(
22
Em
dx
xd
0)(2)(
22
VEm
dx
xd
2
2
mE
2
)(2
EVm
)()( xx III
00
)()(
x
II
x
I
dx
xd
dx
xd
ax
II
ax
I
dx
xd
dx
xd
)()(
)()( xx III
DCBA
)()( DCBAi )()( baikbbaiai eDeCeBeAe
)()()( baikbbaiai eDeCeBeAei
)(cos)cos()cosh()sin()sinh(2
22
bakabab
Solid State PhysicsUNIST, Jungwoo Yoo
If we represent the potential by the periodic delta functionthen V0 is very large and b is very small, such a way that V0b is finite.
In this limit, and k 1b bb )sinh( 1)cosh( b
kaaaa
Pcos)cos()sin(
2
2
2 mVabab
P
1cos1 ka
Summary
Solid State PhysicsUNIST, Jungwoo Yoo
a) If P (or Vb) is large, the curve proceeds more steeply, the allowed bands are narrow
b) If P is smaller, the allowed bands become wider.
c) If P g 0,
a free electron
d) If P g ∞,
infinite potential well
kaa coscos
2
2
mE
m
kE
2
22
0sin
a
a
0sin a
nmE
aa 2
2
22
2
a
n
mE
E
(a) (b) (c) (d)
Summary
Solid State PhysicsUNIST, Jungwoo Yoo
Tight binding model
Consider ion consists of two protons bound together by a single electron2H
R1
1
R1
2
R1 R2
21
bonding
R1 R2
21
Anti-bonding
I) Potential energy: electron density a lower for bonding
2
I) Kinetic energy: a lower for bonding
2
What’s the main origin of bonding ?
electron tends to be delocalizedin order to reduce its kinetic energy
The total wavefunction can by described as a linear combina-tion of each atomic orbital.
Summary
Solid State PhysicsUNIST, Jungwoo Yoo
For a electron in a periodic potentials, we can take wavefunction of elec-tron as a linear combination of electron orbital in each atom in whole crystal
nnnkk rrar )()( ,
)exp(1
, nnk rkiN
a
If we take , the wavefunction become a block function)exp(1
, nnk rkiN
a
Then, the expectation value for en-ergy
nmn m
mnkk HrrkiN
rHr )](exp[1
)()(
m
mkkk kitH )exp(
Putting, nmm rr
n
mkk dVrHrkiH )()()exp(
,)()( dVrHr
tdVrHr )()(
If we ignore all integral, except for the case of and nearest neighbor
nm rr
Summary
Solid State PhysicsUNIST, Jungwoo Yoo
m
mkkk kitH )exp(
Summary
For 1D monoatomic chain
two nearest neighbor, with am
)cos(2)( kateetH ikaikakkk
tk 2
tk 2
-a a
Energy Bandwidth:
tW
tdVrHr )()(
The weaker the overlapa the narrower the energy band
Solid State PhysicsUNIST, Jungwoo Yoo
Summary
m
mkkk kitH )exp(
For 2D monoatomic chain
four nearest neighbors ),0(),0,( aam
)cos(2)cos(2 aktaktH yxkkk
For a simple cubic 6 nearest neighbor
);0,0,( am
);0,,0( a ),0,0( a
))cos()cos()(cos( akakakt zyxk For bcc
For fcc
8 nearest neighbor
)2
1cos()
2
1cos()
2
1cos(8 akakakt zyxk
12 nearest neighbor
))2
1cos()
2
1cos()
2
1cos()
2
1cos()
2
1cos()
2
1(cos(4 akakakakakakt xzzyyxk
Solid State PhysicsUNIST, Jungwoo Yoo
0a
a
k
Energy gapEnergy band
1VEg
a
2
a
3
a
3
a
2
2VEg Energy gap
Energy band
Energy band
Extended zone scheme
Summary
Solid State PhysicsUNIST, Jungwoo Yoo
0a
a
k
1VEg
a
2
a
3
a
3
a
2
2VEg
Repeated zone scheme
Summary
Solid State PhysicsUNIST, Jungwoo Yoo
0a
a
k
1VEg
a
2
a
3
a
3
a
2
2VEg
Reduced zone scheme
Summary
Solid State PhysicsUNIST, Jungwoo Yoo
0 a
a
k
gE
F
a2
a2
0 a
a
k
gEF
0 a
a
k
gE
F
Summary
For a solid with trivalent atoms
For a solid with divalent atoms
For a solid with monovalent atoms
Solid State PhysicsUNIST, Jungwoo Yoo
Summary
Energy contour in 2D crystal:
xk
yk
ak y
akx
The constant energy of electron can be de-picted as a concentric circlessince
)(22
22222
yx kkmm
k
Solid State PhysicsUNIST, Jungwoo Yoo
Summary
Energy contour in 2D crystal:
xk
yk
ak y
akx
The constant energy of electron can be de-picted as a concentric circlessince
)(22
22222
yx kkmm
k
Fermi surface (line)For monovalent atoms at T = 0
Solid State PhysicsUNIST, Jungwoo Yoo
xk
yk
ak y
akx
Summary
Effect of periodic potential
Solid State PhysicsUNIST, Jungwoo Yoo
Summary
Constant energy surface in 3D
Simple cubic
Face centered cubic
Fermi surface of copper
Solid State PhysicsUNIST, Jungwoo Yoo
The effect of periodic potential on the dynamics of the conduction electron wavepackets can be taken into account by using an effective mass in the equations of motion rather than the bare mass .
mm
0a
a
k
0a
a
k
0a
a
k
dt
dvg
k
1
2
22
dk
dm
Negative represent that states near the top of an energy band is equivalnet to the unoc-cupied states behaving like pos-itively charged particles with positive masses.
a this fictitious particles are called holes, which play an im-portant role in the properties of semiconductors
m
Summary