3.

Energy Bands /
Energy Bands in 3D Crystals
• Schrodinger equation in periodic U(x)
• Bloch theorem
• Band structure
• Properties of electronic bands
• E‐k diagram and constant energy surfaces
• Characterization of E‐k diagram: Bandgap
• Characterization of E‐k diagram: Effective
Mass
Suggested readings: Pierret Ch. 3, Neamen Ch. 3
EE 5530 C. F. Huang 1
 Schrodinger equation in periodic U(x)

Kronig-Penney Model
= ψ n An sin kx + Bn cos kx
ψ n Cn eα x + Dn e −α x
=
But N atoms have two
2N unknown constants
to find ….
For large N, isn’t there
a better way ? nth atom

EE 5530 C. F. Huang 2
 Bloch Theorem
If U is periodic, IψI2 should be periodic
2 2
U ( x + p) = U ( x) ψ ( x + p) =ψ ( x)
Then the solution is in the form of
ψ ( x + p) =
eikpψ ( x ) =
or ψ ( x ) eikx u( x ) where
= u( x + p ) u( x )
u( x ) : unit cell wave function
Note that k is called crystal momemtum

EE 5530 C. F. Huang 3
 Phase‐factor for N‐cells

ψ [ x + p] =
ψ ( x)eikp
ψ [ x + 2 p ] = ψ ( x + p )eikp = ψ ( x )ei 2 kp
ψ [ x + Np ] =
ψ ( x )eiNkp

EE 5530 C. F. Huang 4
 Periodic Boundary Conditions
ψ ( x + Np
= ) ψ ( x)e=
ikpN
ψ ( x)
Atomic density
~1023 cm-3 eikpN = 1 ≡ e ± i 2π n
2π n
k= ± , k allowed for N-ring
Np
N −1 N −1
where n −
=  − 1, 0,1
2 2
(assuming N is odd)
π π
L>>p kmax = , kmin = −
p p
Remember N=L/p is a large
number

EE 5530 C. F. Huang 5
 If N = 5
n =−2, −1, 0,1, 2 if n = 3
−4π −2π 2π 4π 6π
k= , , 0, , k=
5p 5p 5p 5p 5p
2π 6π
∆k = exp(ikp ) = exp(i )
Np 5
6π
π π = exp(i − i 2π )
kmax → , kmin → − when N → ∞ 5
p p
4π
= exp(−i )
5
the same as n = −2
n = −2 n = −1 n = 0 n = 1 n = 2 n=3

k
−4π −2π 2π 4π 6π
0
5p 5p 5p 5p 5p
EE 5530 C. F. Huang 6
 Employing BCs
at x = 0
β ≡ i 2m(U 0 − E ) /  2 α ≡ 2mE /  2
=
ψ
x 0−=x 0+
=ψ
U0
dψ dψ
=
dx x 0=
= −
dx x 0+ E
Ba = Bb
α Aa = β Ab
at the boundary of cell and from Bloch Thm.
ψ x= a =ψ x= −b e ikp

dψ dψ ikp
= e
dx x = a dx x = − b
Aa sin α a + Ba cos α a =eik ( a +b ) [ − Ab sin β b + Bb cos β b]
α Aa sin α a − α Ba cos
= α a eik ( a +b ) [ β Ab sin β b + β Bb cos β b]

EE 5530 C. F. Huang 7
 Det{matrix}=0 for E
Ba = Bb
α Aa = β Ab
eikp [ − Ab sin β b + Bb cos β b]
Aa sin α a + Ba cos α a =
a eikp [ β Ab sin β b + β Bb cos β b]
α Aa sin α a − α Ba cos α=
0 1 0 −1  Aa  0 
 
α 0 −β 0   Ba  0 
=
∗ ∗   Ab  0 
     
∗   Bb  0 
1 − 2ξ
sin α 0 a ξ sinh α 0b 1 − ξ + cos α 0 a ξ cosh
= α 0b 1 − ξ cos kp when ξ < 1
2ξ 1 − ξ
1 − 2ξ
sin α 0 a ξ sin α 0b ξ − 1 + cos α 0 a ξ cos
= α 0b ξ − 1 cos kp when ξ > 1
2ξ 1 − ξ
E 2mU 0
where ξ ≡ and α 0 ≡
U0 2
EE 5530 C. F. Huang 8
 Graphical Solution to Energy Levels
1 − 2ξ
×  = cos kp
2ξ 1 − ξ
N
Note that cos kp ≤ 1
2π n N −1 N −1
and allowed k = ± n=
−  − 1, 0,1
Np 2 2
f (ζ )
2π Solutions
∆k=
Np allowed
+1

-1

No solution

EE 5530 C. F. Huang 9
 Energy Band Diagram

N=4

Forbidden
gap

cos kp = 1 cos kp = −1 k = −π / p k = π / p
EE 5530 C. F. Huang 10
Brillouin Zone and Number of States

2π n N −1 N −1
k= ± n= − . − 1, 0,1.
Np 2 2
2π
states kmax − kmin p 2π
= = = N =∆k
band ∆k 2π Np
Np

λ = Np λ = 2p
EE 5530 C. F. Huang 11
 Extended and Reduced Zones

Approaching free
particle when
E>>U0

when k → k + 2π / p
( x + p ) ei ( k + 2π / p=
ψ= )p 2π
ψ ( x) eikp ei= ψ ( x) eikpψ ( x)
Same solution!

EE 5530 C. F. Huang 12
 Wave Packet and Group Velocity
Envelope

vg
vp For a constant phase angle
kz − ωt =
constant
dz ω
v=
p =
dt k
For a constant amplitude
(maximum amplitude)
Combined wave function ∆kz − ∆ωt = 0
=ψ 1 A exp {i[(k + ∆k ) z − (ω + ∆ω )t ]} dz ∆ω d ω
v= = = when ∆ → 0
ψ 2 A exp {i[(k − ∆k ) z − (ω − ∆ω )t ]}
g
= dt ∆k dk
ψ 1=
+ ψ 2 2 A cos( ∆kz − ∆ωt ) ⋅ exp[i ( kz − ωt )] dE
=
dk
~ ( amplitude) ⋅ ( phase)

EE 5530 C. F. Huang 13
 Effective Mass
∆v g 1 d  ∆E  1 d  ∆E  d (k ) F
=a =  =  2   ≡ ∗
∆t  dt  ∆k   dk  ∆k  dt m
Recall that F =∆p / ∆t =∆(k ) / ∆t =d (k ) / dt when ∆ → 0
1 1 d 2E
and therefore ∗ = 2
m  dk 2
m∗ is called effective mass
vg

Free particle with m*

 2k 2 dE 1 1 d 2E
E ≅ E0 + v= = 2
2 m∗ dk m  dk 2
∗

EE 5530 C. F. Huang 14
Effective Mass is not Essential …

e. g. single layer graphene

EE 5530 C. F. Huang 15
 Filled/Empty Bands: Electrons/Holes
At 0K

q
− ∑ υi =
J3 = 0
L i ( none )

q q kmax q 0
− ∑ υi =
J2 = − ∑υ i − ∑ − υ i =
0
L i ( all ) L 0 L − kmin
Band 3 Then ∑υ
i ( all )
i =0

Band 2 Filled and empty bands

carry no current !

EE 5530 C. F. Huang 16
 Electron and Hole Fluxes: Partially
Filled Bands
At some K With some field q
 J3 =
− ∑
L i ( filled )
υi ≠ 0
E
q
J2 = − ∑
L i ( filled )
υi

q q
− ∑ υi +
= ∑ υi
L all L i ( empty )
Band 3 q
Conduction band
= ∑
L i ( empty )
υi

Valence band
Band 2 Positive Moving in
charge opposite
direction than
17
Band 3
dE
remember υ =
EE 5530 C. F. Huang dk
 1 1 d 2E
= 2
m ∗
 dk 2
• Positively charged
• Acts in the opposite direction of
conduction band electron
• With a m* of valence band
electron
EE 5530 C. F. Huang 18
 Solution Space: Brillouin Zone

Periodicity in k-space

EE 5530 C. F. Huang 19
 General Rules for Brillouin Zone

• Define reciprocal lattice with the following vectors

 
 b×c 2π
= π   
k x 2= in a cubic lattice
a ⋅b× c a
 
 c×a 2π
= π   
k y 2=
a ⋅b× c b
 
 a×b 2π
= π   
k z 2=
a ⋅b× c c

• 1st Brillouin Zone is the Wigner-Seitz unit cell of the

wave‐vector (reciprocal) space.

EE 5530 C. F. Huang 20
 Brillouin Zone in 2D
In real space In reciprocal space

 
 a ×z
b1 = 2π  2 
a2 ⋅ a1 × z
 
 z×a
b2 = 2π   1 
a2 ⋅ a1 × z

EE 5530 C. F. Huang 21
 Brillouin Zone and E-k in 1D

Reciprocal lattices

EE 5530 C. F. Huang 22
 E‐k Diagram in 2D Solids

EE 5530 C. F. Huang 23
 Constant Energy‐surface in 2D

2 2
 2k x 2  k y
E ≅ E0 + +
2m x ∗ 2m y ∗

1D → points, 2D → lines, what about 3D?

EE 5530 C. F. Huang 24
 Brillouin Zone in Cubic Lattice

EE 5530 C. F. Huang 25
Brillouin Zone in Real FCC Lattices …

• The reciprocal lattice of FCC is BCC

• Note that unlike cubic lattice, zone edge is not at π/a
EE 5530 C. F. Huang 26
 E-k(vector) Diagram in 2D Plots

Representing 4D information a line section of 2D

EE 5530 C. F. Huang 27
 E-k Diagram for Ge

E‐k along Γ‐X direction E‐k along Γ‐L direction

EE 5530 C. F. Huang 28
 E‐k Diagram for Common
Semiconductors (FCC)

• 3 valence bands (light hole, heavy hole, split‐off)

• valence bands near k=0 is essentially E ~ k2
• Minima may not be at zone center
(Ge: 8 L valleys, Si: 6 X valleys, and GaAs: Γ valleys)
EE 5530 C. F. Huang 29
 E‐k diagram for GaAs
Most interested region

• Direct bandgap
material
• Zone‐edge gaps (L6-
Γ8,X6-Γ8) close to
direct gap
• Has important
implications for
transport

EE 5530 C. F. Huang 30
Constant-E Surface for Conduction
Band

EE 5530 C. F. Huang 31
 Effective Mass from Constant-E
ellipse
Surface sphere

E =Ec + Ak12 + B(k22 + k32 ) E = Ec + A(k12 + k22 + k32 )

1 1 ∂2 E
= 2
mij  ∂ki ∂k j

1 2A 1 1 2B 1 1 1 1 1
= 2
; = = 2
; = 0 = = = 2 A; = 0
m11  m22 m33  mij (i ≠ j ) m11 m22 m33 mij (i ≠ j )

 1/ m11 1/ m12 1/ m13 

   
(1/m ) F where 1/m* =
d v / dt =⋅ *
 1/ m21 1/ m22 1/ m23 
 1/ m 1/ m32 1/ m33 
 31 

EE 5530 C. F. Huang 32
Four Valleys (CB minimum) inside BZ
for Germanium

EE 5530 C. F. Huang 33
Six Valleys (CB minimum) inside BZ for
Silicon

EE 5530 C. F. Huang 34
 Measurement of Energy Gap

Indirect bandgap

Direct bandgap

EE 5530 C. F. Huang 35
Temperature‐dependent Band Gap

-π/p π/p

p or lattice constant increases with temperature

EE 5530 C. F. Huang 36
 Classification of Materials
• In the simplified 1D model
Insulator Metal

Semiconductor

4 electrons per atom with a wide gap

5 electrons per atom
4 electrons per atom Ef
Ef
Ef

2N states considering spin

EE 5530 C. F. Huang 37
• Polycrystalline, amorphous forms of
materials also have bandgaps.

EE 5530 C. F. Huang 38
 Appendix I

• In 3D • In 1D, A→0
−q ∑ vi
−q ∑ vi
J=
−qnv = i
L× A I= i

L
−q ∑ vi
I= i

EE 5530 C. F. Huang 39
 Appendix II

3p6

3s2
2p26
2s
1s2

EE 5530 C. F. Huang 40