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EE‐606: Solid State Devices
EE‐606: Solid State Devices
Lecture 5: Energy Bands
Muhammad Ashraful Alam
alam@purdue.edu

Alam  ECE‐606 S09 1
Outline

1) Schrodinger equation in periodic U(x)

2) Bloch theorem
3) Band structure
Band structure

4) Properties of electronic bands

5) Conclusions

Reference: Vol 6 Ch 3 (pages 51 62)

Reference: Vol. 6, Ch. 3 (pages 51‐62) 

Alam  ECE‐606 S09 2
Getting Back to Crystals

Periodic
Original  Structure
Problem Electrons in periodic
potential: Problem
potential: Problem 
we want to solve

Alam  ECE‐606 S09 3
Finally an (almost) Real Problem …

ψ n +1 = An +1 sin kx + Bn +1 cos kx
E ψ n = Cn eα x + Dn e −α x

U(x)

a b

p=a+b
b

But N atoms
m have two 2N unknown constants to find
f ….
For large N, isn’t there a better way ?

Alam  ECE‐606 S09 4
Outline

1) Schrodinger equation in periodic U(x)

2) Bloch theorem

3) Band structure

4) Properties of electronic bands

5) Conclusions

Alam  ECE‐606 S09 5
 Four Steps of Finding Energy Levels in  Crystals

1)) d 2ψ
2
+ k 2
ψ =0 4) Det(coefficient matix)
Det(coefficient matix)=0
0
dx
2) ψ ( x = −∞) = 0 Set 2N‐2  equations for 
ψ ( x = +∞ ) = 0 2N 2 unknowns
2N‐2 unknowns
3) ψ x = xB −
=ψ x = xB +

dψ dψ
=
dx x = xB − dx x = xB +

N is very large for crystal, but changing  steps 2 and 3 
a little bit we can still solve the problem in a few minutes!
p

Alam  ECE‐606 S09 6
 Periodic U(x) and Bloch’s Theorem 

not our old (k)

ψ( x) = ψ( x+ p ) ψ ( x + p ) = ψ ( x) e
2 2 ikp

E U(x)=U(x+a+b)=U(x+p)
p
U(x)

a b

Alam  ECE‐606 S09 7
 Phase‐factor for N‐cells
ψ ( x) ψ ( x + p)
ψ ( x + 2 p) ψ ( x + Np)
E U(x)

N
1 2 3

ψ [ x + p ] = ψ ( x )e ikp ψ [ x + 2 p ] = ψ ( x + p )e ikp

= ψ ( x)eikp×2

ψ [ x + Np] = ψ ( x)e ikpN

8
Step 2: Periodic Boundary Condition

E U(x)

N-1

1 2 3
ψ [ x + Npp] = ψ ( x)eikpN

3 2 eikpN = 1 ≡ e± i 2π n
1
N-1 2π n N N
k =± n=− ..... − 1, 0, 1,....
Np 2 2
π π
kmax = , kmin = −
p p
Alam  ECE‐606 S09 9
Step 3:  Boundary Conditions

ψ x =0 − =ψ x =0 + α ≡ 2mE 2
β ≡ i 2m(U 0 − E ) 2

dψ dψ
=
dx x = 0− dx x = 0+ ψ a = Aa sin α x
ψ b = Ab sin β x
+ Ba cos α x
+ Bb cos β x
Ba = Bb
α Aa = β Ab
‐b 0 a

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

Alam  ECE‐606 S09 10
 Step 4:  Det(matrix)=0 for Energy‐levels

Ba = Bb ψ b = Ab sin β x
ψ a = Aa sin α x
+ Ba cos α x
α Aa = β Ab + Bb cos β x

‐b 0 a
Aa sin α a + Ba cos α a =
eik ( a + b ) [− Ab sin β b + Bb cos β b] 4) ⎛ 0 1 0 −1⎞ ⎡ Aa ⎤ ⎡0⎤
⎜ ⎟⎢ ⎥
⎜α 0 β 0 ⎟ ⎢Ba ⎥ ⎢⎢0⎥⎥
α Aa sin α a − α Ba cos α a = =
⎜* * ⎟ ⎢ Ab ⎥ ⎢0⎥
⎜ ⎟⎢ ⎥ ⎢ ⎥
eik ( a + b ) [ β Ab sin β b + β Bb cos β b] ⎝* ⎠ ⎣Bb ⎦ ⎣0⎦

1 − 2ξ E 2mU 0
× ............ = cos kp ξ≡ α0 ≡
2ξ 1 − ξ
2
U0
Alam  ECE‐606 S09 11
Outline

1) Solution of Schrodinger Equation in Periodic U(x)

2) Bloch Theorem

3) Band structure 

4) P
Properties of electronic bands 
ti f l t i b d

5) Conclusions

Alam  ECE‐606 S09 12
 Graphical solution to Energy Levels

1 − 2ξ 2π n
× ............ = cos kp k =± n=−
N
..... − 1,
1 0,
0 11,....
N
2ξ 1 − ξ Np 2 2

k=2π/Np
k=0

ζ=E/U

Alam  ECE‐606 S09 13
Energy Band Diagram
ζ=E/U

k 2 /N
k=2π/Np
k=0

ζ=E/U

0 k

Alam  ECE‐606 S09 14
 Brillouin Zone and Number of States
E

2π n N N
k =± n=− ..... − 1, 0, 1,....
Np 2 2

2π
SStates kmax − kmin p
= = =N
band Δk 2π
Np
k
π
−
p π
2π
Δk = p
Np
Alam  ECE‐606 S09 15
Outline

1) Solution of Schrodinger Equation in Periodic U(x)

2) Bloch Theorem

3) Band structure

4) P
Properties of electronic bands
ti f l t i b d

5) Conclusions

Alam  ECE‐606 S09 16
Wave Packet and Group Velocity

⎛ E +ΔE ⎞
E
ikx − i t i ( k +Δk ) x − i ⎜ ⎟t
ψ ( x ,t ) = Aee + Aee ⎝ ⎠

E
ikx − i t ⎡ i ( Δk ) x −i ⎜ ⎟t ⎤
⎛ ΔE ⎞

= Ae ⎢1 + e ⎝ ⎠
⎥
⎢⎣ ⎥⎦
t1

t2

k
Alam  ECE‐606 S09 17
 Group Velocity for a Given Band

ψ ( x,t )
E
ikx −i t ⎡ ⎟t ⎤
⎛ ΔE ⎞
i ( Δk ) x −i ⎜
t1
= Ae ⎢1 + e ⎝ ⎠
⎥
⎢⎣ ⎥⎦
E
ikx −i t
= Ae ⎡⎣1 + ei×const . ⎤⎦ t2

Δx ΔE
υ= =
Δt Δk
⎡ ΔE ⎤
∵ ⎢ xΔk − t ⎥ = constant.
constant
⎣ ⎦

Δυ 1 d ⎡ ΔE ⎤ 1 d ⎡ ΔE ⎤ d ( k ) F
a= = ⎢ ⎥ = 2 ⎢ ⎥ =
Δt dt ⎣ Δk ⎦ dk ⎣ Δk ⎦ dt m*
Alam  ECE‐606 S09 18
 Effective Mass for a Given Band

E v 1/m*

k k

1 ΔE 1 1 d 2E
υ= = 2
Δk m* dk 2
mass for
f each
h band
b d
Alam  ECE‐606 S09 19
Effective Mass is not Essential … 

E v 1/m*
??

k k

Δk 1 ΔE
F= υ= 1 1 d 2E
= 2
Δt Δk m*
m dk 2
t t
F
k = k0 + ∫ dt x = x0 + ∫ υ dt
0
0

Alam  ECE‐606 S09 20
 Conclusion

1)) So
Solution of Schrodinger equation is relatively easy for systems 
ut o o Sc od ge equat o s e at e y easy o syste s
with well‐defined periodicity.

2) Electrons
Electrons can only sit in
can only sit in‐specific
specific energy bands. Effective masses 
energy bands Effective masses
and band gaps summarize information about possible electronic 
states.

3) Effective mass is not a fundamental concept. There are systems 
for which effective mass can not be defined. 

4) K‐P model is analytically solvable. Real band‐structures are solved 
on computer. Such solutions are relatively easy – we will do HW 
problems on nanohub org on this topic
problems on nanohub.org on this topic.  

Alam  ECE‐606 S09 21