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EE‐606: Solid State Devices
EE‐606: Solid State Devices
Lecture 4: Solution of Schrodinger Equation
Muhammad Ashraful Alam
alam@purdue.edu

Alam  ECE‐606 S09 1
 Outline

1) Time
Time‐independent
independent Schrodinger Equation
Schrodinger Equation
2) Analytical solution of toy problems
3) Bound vs. tunneling states
B d t li t t
4) Conclusions
5) Additional Notes: Numerical solution of Schrodinger Equation

Reference: Vol. 6, Ch. 2 (pages 29‐45) 

Alam  ECE‐606 S09 2
Motivation

Periodic
Structure
E

Alam  ECE‐606 S09 3
 Time‐independent Schrodinger Equation
Assume
=2 d 2Ψ dΨ
− 2
+ U ( x) Ψ = i= Ψ ( x , t ) = ψ ( x) e − iEt / =
2m0 dx dt

−
iEt
= d ψ ( x)
2 2
−
iEt
−iE −
iEt
−e =
+e =
U ( x)ψ ( x) = i= ψ ( x )e =
2m0 dx 2
=

= 2 d 2ψ
− 2
+ U ( x)ψ = Eψ
2m0 dx

d 2ψ 2m0
+ 2 ( E − U )ψ = 0
d
dx 2
=
Alam  ECE‐606 S09 4
 Time‐independent Schrodinger Equation

d 2ψ 2m0
+ 2 ( E − U )ψ = 0
dx 2
=

If E >U, then ….

2m0 [ E − U ] d 2ψ ψ ( x ) = A sin ( kx ) + B cos ( kx )

k≡ 2
+ k 2
ψ =0
= dx
≡ A+ eikx + A− e− ikx

If U E th
If U>E, then ….
2m0 [U − E ] d 2ψ
− α 2
ψ =0 ψ ( x ) = De −α x + Ee+α x
α≡ dx 2
=
Alam  ECE‐606 S09 5
 A Simple Differential Equation
= 2 d 2ψ
− 2
+ U ( x)ψ = Eψ
2m0 dx

• Obtain U(x) and the boundary conditions for a given problem.

• Solve the 2nd order equation – pretty basic

Interpret ψ = ψ *ψ as the probability of finding an electron at x
• Interpret 
2
as the probability of finding an electron at x

• Compute anything else you need, e.g., 
∞
∞
⎡= d ⎤ ⎡ = d⎤
p = ∫Ψ ⎢*
Ψ dx E = ∫Ψ ⎢ − *
⎥Ψ dx
⎥
⎣ i dx ⎦ 0 ⎣ i dt ⎦
0

Alam  ECE‐606 S09 6
 Outline

1) Time
Time‐independent
independent Schrodinger Equation
Schrodinger Equation
2) Analytical solution of toy problems
3) Bound vs. tunneling states
B d t li t t
4) Conclusions
5) Additional Notes: Numerical solution of Schrodinger Equation

Alam  ECE‐606 S09 7
Full Problem Difficult: Toy Problems First

Periodic Case 3:
Structure Free electron
E >> U
E

Case 1:
Electron in finite well 
E < U

Case 2:
Electron in infinite well
E << U
E  << U

Alam  ECE‐606 S09 8
Five Steps for Analytical Solution

d 2ψ 2N unknowns 
1) + k 2
ψ =0
dx 2 for N regions
for N regions

2) ψ ( x = −∞) = 0 Reduces 2 unknowns

Reduces 2 unknowns
ψ ( x = +∞ ) = 0

3) ψ x = xB −
=ψ x = xB +
Set 2N‐2  equations for 
Set 2N 2 equations for
dψ dψ 2N‐2 unknowns (for continuous U)
=
dx x = xB − dx x = xB +

∞
4) Det (coefficient matrix)=0
∫ ψ ( x, E ) dx = 1
2
5)
−∞
And find E by graphical 
or numerical solution
i l l ti f
for wave function
f i

Alam  ECE‐606 S09 9
 Case 1: Bound‐levels in Finite Well (steps 1,2)
E U(x)

ψ = A sin kx + B cos kx
1) 2) Boundary 
) Boundary
conditions
ψ = De−α x + Ne+α x
ψ = Me−α x + Ce +α x ψ ( x = −∞) = 0
ψ ( x = +∞) = 0

0 a 10
 Step3: Continuity of wave‐function

C=B
3) ψ x = xB −
=ψ x = xB +
α C = −kA
dψ dψ
= A sin(ka) + B cos(ka ) = De −α a
dx x = xB − dx x = xB +
kA cos(ka ) − kB sin(ka) = −α De −α a

ψ = A sin kx + B cos kx

ψ = Ceα x ψ = De −α x

0 a
Alam  ECE‐606 S09 11
Step 3: Continuity of Wavefunction

C=B
α C = −kA

A sin(ka) + B cos(ka ) = De −α a
kA cos(ka) − kB sin(ka) = −α De −α a

⎛0 1 −1 0 ⎞ ⎡ A ⎤ ⎡ 0⎤
⎜ ⎟⎢ ⎥ ⎢ ⎥
⎜ k 0 α 0 ⎟ ⎢ B ⎥ = ⎢ 0⎥
⎜ sin(ka) cos(ka) 0 − e−α a ⎟ ⎢C ⎥ ⎢0⎥
⎜⎜ ⎟⎟ ⎢ ⎥ ⎢ ⎥
⎝ cos(ka) − sin(ka) 0 α e / k ⎠ ⎣ D⎦ ⎣0⎦
−α a

Alam  ECE‐606 S09 12
 Step 4: Bound‐level in Finite Well

det (Matrix)=0

2 ξ (1 − ξ ) E 2mU 0
tan(α a ξ ) = ξ≡ α≡
2ξ − 1 U0 =2

U0
O l
Only unknown is E
k i E

( ) Use Matlab function 
(i)
(ii) Use graphical method

0 a

Alam  ECE‐606 S09 13
Step 4: Graphical Method for Bound Levels

x = x+5
2

2 ξ (1 − ξ )
y1 = x 2
y2 = x + 5 tan(α 0 a ξ ) =
2ξ − 1

x0 E1
y
ζ=E/U

Alam  ECE‐606 S09 14
Step 4: Graphical Method for Bound Levels

ζ=E/U
E1
E1

ζ=E/U

0 a

Alam  ECE‐606 S09 15
 Step 5: Wave‐functions ψ = A sin kx + B cos kx
C αx
ψ = Ce D −α x
ψ = De

⎛0 1 −1 0 ⎞ ⎡ A ⎤ ⎡0⎤
⎜ ⎟⎢ ⎥ ⎢ ⎥
⎜ k 0 α 0 ⎟ ⎢ B ⎥ = ⎢0⎥
⎜ sin(ka) cos(ka) 0 e −α a ⎟ ⎢C ⎥ ⎢ 0 ⎥
⎜⎜ ⎟⎟ ⎢ ⎥ ⎢ ⎥
⎝ cos(ka ) − sin(ka ) 0 − α De / k ⎠ ⎣ D ⎦ ⎣0 ⎦
−α a

⎛1 −1 0 ⎞ ⎡ B ⎤ ⎡0 ⎤
⎜ ⎟
⎜0 α 0 ⎟ ⎢⎢C ⎥⎥ = ⎢⎢ − kA ⎥
⎥
⎜ cos(ka) 0 −α a ⎟ ⎢ ⎥
e ⎠ ⎣ D ⎦ ⎢⎣ − A sin(ka) ⎥⎦
⎝
−1
⎡ B ⎤ ⎛1 −1 0⎞ ⎡0 ⎤
⎢C ⎥ = ⎜ 0 α 0⎟
⎟ ⎢ − kA ⎥
⎢ ⎥ ⎜ ⎢ ⎥
⎢⎣ D ⎥⎦ ⎜⎝ cos((ka
k ) 0 e−α a ⎟⎠ ⎢⎣ − A sin( k ) ⎥⎦
i (ka

Alam  ECE‐606 S09 16
 Step 5: Calculating Wave‐function
ψ = A sin kx + B cos kx
ψ = Ceα x ψ = De −α x
−1
⎡ B ⎤ ⎛1 −1 0⎞ ⎡0 ⎤
⎢C ⎥ = ⎜ 0 α 0⎟
⎟ ⎢ − kA ⎥
⎢ ⎥ ⎜ ⎢ ⎥
⎢⎣ D ⎥⎦ ⎜⎝ cos(ka ) 0 e −α a ⎟⎠ ⎢⎣ − A sin(ka ) ⎥⎦

∞ 2

∫−∞
ψ dx = 1 ⇒
2 ∞
dx + ∫ ⎡⎣ A sin ( kx ) + B sin ( kx ) ⎤⎦ dx + ∫ D 2 e−2α x dx
0 a
∫
2 2α x
C e
−∞ 0 a

Alam  ECE‐606 S09 17
 Aside: Infinite Quantum Well

d 2ψ 2m0 [ E − U ]
2
+ k 2
ψ =0 k≡
dx =

1) Solutions: ψ = A sin kx + B cos(kx)

2) Boundary conditions
ψ ( x = 0 ) = 0 = A sin k ( 0 ) + B cos k ( 0 )
ψ ( x = a ) = 0 = A sin ( ka ) = A sin ( nπ )

nπ = 2n 2π 2
kn = =
2m0 En En =
a = 2m0a 2
2m

Alam  ECE‐606 S09 18
Five steps for Analytical Solution: Follow rules

d 2ψ 2N unknowns 
1) + k 2
ψ =0
dx 2 for N regions
for N regions

2) ψ ( x = −∞) = 0 Reduces 2 unknowns

Reduces 2 unknowns
ψ ( x = +∞ ) = 0

3) ψ x = xB −
=ψ x = xB +
Set 2N‐2  equations for 
Set 2N 2 equations for
dψ dψ 2N‐2 unknowns (for continuous U)
=
dx x = xB − dx x = xB +

∞
4) Det(coefficient matix)=0
∫ ψ ( x, E ) dx = 1
2
5)
−∞
And find E by graphical 
or numerical solution
i l l ti f
for wave function
f i

Alam  ECE‐606 S09 19
Practical examples: Si/Ag and Si/SiO2

Si SiO2 Si

Speer et. al, Science 314, 2006.
Alam  ECE‐606 S09 20
 Outline

1) Time
Time‐independent
independent Schrodinger Equation
Schrodinger Equation
2) Analytical solution of toy problems
3) Bound vs. tunneling states
B d t li t t
4) Conclusions
5) Additional Notes: Numerical solution of Schrodinger Equation

Alam  ECE‐606 S09 21
Case 2: Solution for  Particles with E>>U

d 2ψ 2m0 [ E − U ]
2
+ k 2
ψ =0 k≡ E
dx =

1) Solution ψ ( x ) = A sin ( kx ) + B cos ( kx )

− ik U(x) ~ 0
≡ A+ e + A− e
ik
ikx ikx

2) Boundary condition ψ ( x ) = A+ eikx positive going wave

=A− e − ikx negative going wave

Alam  ECE‐606 S09 22
 Free Particle …

ψ ( x ) = A sin ( kx ) + B cos ( kx )
≡ A+ eikx + A− e − ikx
E
ψ ( x ) = A+ e ikx
positive going wave
=A− e − ikx negative going wave
U(x) ~ 0
ψ = ψψ * = A+ or A−
2 2 2
Probability:

∞
⎡= d ⎤
Momentum: p = ∫Ψ * ⎢ ⎥Ψ dx = =k or -=k
0 ⎣ i dx ⎦
Alam  ECE‐606 S09 23
 Case 3:  Bound vs. Tunneling State

Aeik1x + Be − ik1x
− ik1 x
Boundary conditions
y
Ce ik1 x
+ Me Deik1x + Ne − ik1x N=0

5 unknowns (C M A B D)
5 unknowns (C,M,A,B,D)

4 equations from 
x=0 and x=a interfaces

No bound levels

Ratios of D/C is of
Interest
Interest.

Alam  ECE‐606 S09 24
Practical Example: Oxide Tunneling

Alam  ECE‐606 S09 25
 Conclusions

1) We have discussed the analytical solution of 
Schrodinger equation for simple potentials. Such 
potential arises in wide variety of practical systems.
2) Numerical solution is very powerful, but it is easy to 
get wrong results if one is not careful.
3) SSolving bound level problem is different compared to 
l i b dl l bl i diff t dt
the solution of tunneling problem. The corresponding 
recipes should be followed carefully.

Alam  ECE‐606 S09 26
 Outline

1) Time
Time‐independent
independent Schrodinger Equation
Schrodinger Equation
2) Analytical solution of toy problems
3) Bound vs. tunneling states
B d t li t t
4) Conclusions
5) Additional Notes: Numerical solution of Schrodinger Equation

Alam  ECE‐606 S09 27
Numerical solution of Schrodinger Equation

d 2ψ k ≡ 2m0 [ E − U( x )] / =
2
+ k 2
ψ =0
dx

U0(x)

k>0
α = ik α = ik

x
Alam  ECE‐606 S09 28
 (1) Define a grid …

= dψ
2 2
− 2
+ U ( x)ψ = Eψ U(x)
2m0 dx
U1
ψ3

0 1 2 3 N N+1
x

Alam  ECE‐606 S09 29
Aside: Finite difference – Connecting neighbors

dψ a 2 d 2ψ
ψ ( x0 + a ) = ψ ( x0 ) + a + 2
+ ...
dx x0 = a 2 dx x0 = a

dψ a 2 d 2ψ
ψ ( x0 − a ) = ψ ( x0 ) − a + 2
− ...
dx x0 = a 2 d x x0 = a

d 2
ψ
ψ ( x0 + a ) +ψ ( x0 − a ) − 2ψ ( x0 ) = a 2 2
dx x0 = a

d ψ
2
ψ i−1 − 2ψ i + ψ i+1
2
=
dx i a2

Alam  ECE‐606 S09 30
 (2) Express equation in Finite Difference Form

d 2ψ =2
− ( t0 a ) 2 + U ( x)ψ = Eψ
2
t0 ≡
dx 2m0 a 2

d 2ψ ψ i−1
i 1 − 2ψ i + ψ i+1
=
dx 2 i a2
⎡⎣ −t0ψ i −1 + ( 2t0 + U i )ψ i − t0ψ i +1 ⎤⎦ = Eψ i

ψ (0) = 0 N unknowns ψ ((L)) = 0

0 1 2 i1
i-1 i i 1
i+1 N+1
x

Alam  ECE‐606 S09 31
(3) Define the matrix …

[−t ψ
0 i−1 + (2t0 + ECi )ψ i − t0ψ i+1]= Eψ i (i = 2, 3…N-1)

⎡⎣ −t0ψ 0 + ( 2t0 + ECi )ψ 1 − t0ψ 2 ⎤⎦ = Eψ i (i = 1)

⎡⎣ −t0ψ N −1 + ( 2t0 + ECi )ψ N − t0ψ N +1 ⎤⎦ = Eψ i (i = N)

Hψ = Eψ ⎡
⎢
⎢
⎤
⎥
⎥
⎢ ⎥
⎢ −t00 (2t
−t (2t00 +
+EECiC1)) −t−t0 0 ⎥ =E
⎢ ⎥
⎢ ⎥
⎢ ⎥
NxN Nx1 ⎢ ⎥
⎢⎣ ⎦⎥

Alam  ECE‐606 S09 32
 (4) Solve the Eigen‐value Problem

Hψ = Eψ wrong U(x)

Eigenvalue ε4
problem; easily  ε3
solved with 
l d ih
MATLAB &  ε2
nanohub tools ε1
a

1 2 3 4 (N-1) N
x

Alam  ECE‐606 S09 33