MODELING AND SIMULATION OF

MICROELECTRONIC DEVICES

SKEL 4653

TOPIC 1 : QUANTUM WELL

BASED ON THE BOOK: NANOELECTRONICS -

QUANTUM ENGINEERING OF LOW-
DIMENSIONAL NANOENSEMBLES
Modeling and Simulation of Microelectronic Devices

Topic 1: Quantum Well

Lecture 1
Wave-particle duality
French physicist Louis de
Broglie proposed (1924) that
electrons and other discrete bits
of matter, which until then had
been conceived only as material
particles, also have wave
properties such as wavelength
and frequency.

This was called a hypothesis

because there was no evidence
for it when it was proposed,

Later (1927) the wave nature of

electrons was experimentally
established by American
physicists Clinton Davisson and
Lester Germer and
independently by English
physicist George Paget
Thomson.
 Birth of the Nano Era (1927)
h
De Broglie’s Quantum Waves: D 
p
2
1 p
p  m * v E  m * v2   p  2m * E
2 2m *
h h h 1
D   
p 2m * E 2mo (1 eV ) ( m * / mo ) E (eV )
6.63  10 34 J .s 1

2  9.1 10 31 kg  1.6  10 19 J ( m * / mo ) E (eV )
1 1
 1.23  10 9 m  1.23 nm
( m * / mo ) E (eV ) ( m * / mo ) E (eV )
Thermal Wavelength (GaAs):
1 Thermal Energy: E = kBT
D  1.23 nm.eV 1/ 2
( m * / mo ) E (eV )
1.23 nm
  30 nm
0.067  0.0259
 De Broglie Waves
100
DE-BROGLIE WAVELENGTH (nm)

Si (m* = 0.26 m )
o
80 GaAs (m* = 0.067 m )
o
GaN (m* = 0.19 m )
60 o

40

20

0
0 100 200 300 400
TEMPERATURE (K)
 Photon Waves
hc
The photon energy E  hf 

The wavelength
hc 6.63  10 34 J .s  3  108 m / s 1240 nm
  19

E E (eV )  1.6  10 J / eV E (eV )

1240 eV .nm
Example: E  2.0 eV     620 nm
2.0 eV
Visible EM Spectrum
  400  800 nm (VIBGYOR ) 
1240 eV .nm
E (eV )   3.1 eV (Violet )
400 nm
1240 eV .nm
E (eV )   1.55 eV (Re d )
800 nm
 Earlier Model of Atom
 The electron discovery 1897
 The electron mass much smaller than the
atom.
 Atoms electrically neutral
 Primitive Model: “plum pudding,” electron
embedded in a positive charge
 Modern Planetary Model
 “Solar System” model
of the atom – electrons
orbiting a small,
positively charged
nucleus.
 Atomic Number Z: The
number of protons
equal to number of
electrons
 Mass Number A=Z+N,
the number nucleons
(protons+neutrons)
 Chemical Symbol: ZXA
Is the Bohr Model of the Atom Accurate?
Is the Quantum Model of the Atom More
Accurate than the Bohr Model?

http://factmyth.com/factoids/the-bohr-model-is-the-most-
accurate-model-of-an-atom/

https://www.youtube.com/watch?v=NSAgLvKOPLQ
 Planar Hydrogen Atom
-q
Fc
Zq r
r'  r r'  

Q1Q2
1 1  Zq   q  1 Zq 2
Coulomb Force : F   
4 o r 2
4 o r 2
4 o r 2

dU
PE U : F  U    dU   Fdr
dr
r r 1 Zq 2
U   F (  dr ')    (  dr ')
  4 o r ' 2

11 r Zq 2
 Zq 2

4 o r'  4 o r
Centripetal Force, KE, Energy
-q
Fc
Zq

 Centripetal Force
FC 
1 Zq 2 mo v 2
  mo v 
2 1 Zq 2 Planar Hydrogen Atom
4 o r 2 r 4 o r with Centripetal Force on
 Kinetic Energy Electron seeking the center
2
1 1 Zq
KE  mo v 2 
2 8 o r
 Total Energy
1 Zq 2 1 Zq 2 1 Zq 2
PE  KE    
4 o r 8 o r 8 o r
 De Broglie Hypothesis
Allowed orbits
comprising an integral
number of
wavelengths of the
electron – a kind of
standing wave.
h h
D  
p mo v
h
2 r  nD  n
p
 Orbit Discretized
 The momentum of
an electron in the
nth orbit is:

h
p  mo v 
D
h
 n
2 r / n r
n  1, 2, 3,...
 Orbit Discretized
 The momentum of
an electron in the
nth orbit is:
mo v  n
r
mo vr  n
n
vr 
mo
n n
v  vn 
mo r mo rn
 Quantized (Digitized) Orbits
rmo v  n  vn  n
mo rn
2 2 2
1 Zq m v 1 Zq
FC   o
 mo v 
2

4 o r 2
r 4 o r
2
  1 Zq 2
mo  n  
 mo rn  4 o rn
2
1 1 Zm q
 o

rn 4 o n 2 2
 Quantized Radii
2
mo  9.11 10 31
kg
1
 9.0  10 9
N .m q  1.6  10 19 C
4 o C2

4 o 2
rn  n 2
2
n  1, 2,3,........
Zmo q
2
11 n
rn  5.29  10 m  0.053 nm
Z
r1  0.053 nm
Bohr ' s radius
 Quantized Radii-Examples
4 o n 2 2
rn  2
mo q

2
Zq
vn 
4 o n
 Example
Find the radius of the n = 4 Bohr orbit of a doubly
ionized lithium atom Li2+ Z =3

4 o n 2 2 2
n r1
rn  2

mo Zq Z

16  0.053 nm 
r4   0.283 nm
3
 Velocity and Energy
Zmo q 2 1 Zq 2
1
vn  n n 
mo rn mo 4 o n 2 2
4 o n
Z
 2.2  106 m / s
n

1 Zq 2 1 1 Zmo q 2
En    Zq 2

8 o rn 8 o 4 o n 2 2

1 1 mo Z 2 q 4

2  4 o 2 n 2 2

18 Z2
 2.18  10 J 2
n
Z2
 13.6 eV 2
n
 Let There Be Light-Photons
hc
hf   E  Enu  En

hc 6.63  10 34 J .s  3  10 8 m / s 1240 nm
  19

E E (eV )  1.6  10 J / eV E (eV )

1240 nm 91.18nm
 
 1 1   1 1 

13.6 2  2  2
n   2 
  nu   n  nu 
 Example-Balmer Series
 13.6 eV 
nu  3, 4, 5  Ei   2
  1.5,  0.85,  0.544 
 nu 

 13.6 eV 
n  2 Ei     3.4 
 
2
2
1240 nm 1240
   653 nm
E3 2 (eV ) 1.9
1240 nm 1240
   486 nm
E4 2 (eV ) 2.55
1240 nm 1240
   434 nm
E5 2 (eV ) 2.856
The Emission and Absorption
Spectrum
Each atom has its own
particular pattern of
emission lines. If white
light passes through, it
absorbs at the same
frequencies seen in the
emission spectrum.
The Lyman, Balmer, and
Paschen Series
 Example
First orbit contains one de Broglie wave

r1  0.053nm
D  2 r1  0.333 nm
h 24 kg .m
p1   2.0  10
D s

kg .m
24
2.0  10
p1 s
v1  
mo 9.1  10 31 kg
m
 2.2  106
s
Photon Absorption and Emission
Transparency and Opaqueness
hc 1240 eV
E 
  ( nm )
1240
 ( nm ) 
E  2.06 eV
 602 nm
Modeling and Simulation of Microelectronic Devices

Topic 1: Quantum Well

Lecture 2
Source, Fiber, and Photodetector
Fiber-Optic Network
Loss Minimization
hc 1240 nm  eV
E 
  ( nm)

1.24 eV
Eg   0.80 eV
1.55  m
Bandgap Engineering
for LEDs/Lasers
Crystal growth by molecular
beam epitaxy (MBE): (a)
evaporation cells inside a high
-vacuum chamber directing
beams of Al, Ga, As, and
dopants onto a GaAs
substrate; (b) scanning
electron micrograph of the
cross section of an MBE-
grown crystal having
alternating layers of GaAs
(dark lines) and AlGaAs (light
lines).
Prototype Quantum Well (QW)
A QW with low
bandgap GaAs with
thickness 5-10 nm
sandwiched between
large Bandgap
AlGaAs
 EM/Quantum Waves
Electromagnetic Waves Quantum Waves
E ( x, t )  A sin( kx   t )  ( x, t )  A sin( kx   t )
or A cos( kx   t ) or A cos( kx   t )

or A e j ( kx  t ) or A e j ( kx t )
1 2
k  ( wave vector )

ℎ ℏ
𝑝 = = = ℏ𝑘
𝜆 ƛ
E
  2 f  ( angular frequency )
 Quantum Waves-Probability
 ( x, t )   ( x )e jt
 ( x ) solution of Schrodinger Eq. :
d  ( x) d p2
p in E   U ( x)
2 2
  ( E  U ) ( x )  0
2m * dx 2 j dx 2m *

Pr obability Density :
      ( x)
* 2 2

 ( x )  0 for particle not present

Normalization :

  ( x ) dx  1
2


 QW-Infinite Boundaries
Schrodinger Eq. :
d 2 ( z ) 2m *
2
 2 E ( z )  0
dz
2 2
kz
E
2m *
 (0)   ( L)  0

 ( z)  0  ( z)  0  ( z)  0

z0 zL
 Standing Quantum Waves
Quantum Confinement in a box

D 2L
Ln  D  n  1,2 ,3,.....
2 n

h
nh nh
p   m*v 
D 2 L 2L
2
1 1  nh 
En  m * v  m * 
2

2 2  2 m * L 
h 2
 2 2
 n2 2
 n 2
2
 n 2
E1
8m * L 2m * L
2 2
E1 
2m * L2
 Energy Example
2 2
 2 (1.055  10 34 J .s ) 2
En (1 nm)  n 2  n2  n 2 6.05  10 20 J
2mo L2  
2
31 9
2  9.11  10 kg  1.0  10 m

6.05  10 20 J
En (1 nm) in eV  n 2
 n 2 0.375 eV  n 2 E1
J
1.602  10 19
eV
1
E1  0.375 eV
( m * / mo ) L ( nm) 2

L  1.0 nm E1  0.375 eV E2  1.5 eV E3  3.375 eV

L  0.5 nm E1  1.5 eV E2  6.0 eV E3  13.5 eV

L  10.0 nm E1  3.75 meV E2  15.0 meV E3  33.75 meV

1
E1 (GaAs, L  10 nm)  0.375 eV  56 meV
0.067  10 2
 QW Schrodinger’s Equation (U=0)
d 2 2m* E d 2 2
k2
2
 2
  0  2
 k 2
 0 E
dz dz 2 m*
Boundary Condition :  (0)   ( L )  0
n
Solution:  ( z )  A sin( kz ) with k 
L
a 2
Normalization :   * dz  1  A 
0 L

2  n z 
Normalized Wave Function :  ( z )  sin  
L  L 
 2 2
Eigenvalues ( Digitized Energies ) : E n  n 2 2
 n 2
E1
2m * L
Energy Levels and Probability
Waves in a Quantum Well
Modeling and Simulation of Microelectronic Devices

Topic 1: Quantum Well

Lecture 3
 Bulk Semiconductors
Lx , y , z  D
x, y, z: all analog (classical)
 (k  k k )
2 2 2 2

Ec ( v ) o 
c(v) x y z
E k *
2m e(h)
Density of States (DOS):
1 dN
D3 ( E ) 
V dE
3

2  2m*
 2 1
 2 
e
2   E  Eco  2
( 2 )  
 Q2D QW
Lz  D Lx , y  D
z: digital x,y: analog
2
( k x2  k y2 )
Enk  Eco   n 2  oz
2 me *
(k  k ) 2 2
 oz  * 2
2 2 2

 Ecn 
x y

2 me *
2 me Lz
Ecn  Eco  n 2 oz n  1, 2, 3,.........

Density of States:
1 dN m*e  E  Ecn 
D2 ( E )   2 Int  
A dE    oz 
 Quantum Well Wire
Quantum Box (Dot)
AlGaAs

Quantum box
Quantum
wire

GaAs inside
Quantum Well Arrays
 Q1D Nanowire
L y , z  D Lx  D
y, z: digital x: analog
2 2
k
Enmk x  Eco  x
 m 2  oy  n 2  oz
2 m*e
2
k x2
 Ecmn  m, n  1,2,3,......
2 m*e
2 2
Ecmn  Eco  m  oy  n  oz
2 2
 o( y, z)  * 2
2 me Ly , z
Density of States:
1/ 2
1 dN 1  2m  * 1
 E  Ecmn 

D1 ( E )    2 
e 2
Lx dE 2  
 Q0D Nanodot
Lx , y , z  D ( quantum dot )
x, y, z: all digital (no analog states)

Enmk x  Eco  p 2  ox  m 2  oy  n 2  oz
 Ecpmn p,m, n  1,2,3,......
Ecpmn  Eco  p 2  ox  m 2  oy  n 2  oz

Density of States: Since no analog states

exist, density of states is not valid.
 DOS-3D
nx , y , z 
k x, y,z  2
Lx , y , z
factor 2 arising from two-sided well filling the complete space
Lx , y , z Lx , y , z
  x, y , z   Lx , y , z  
2 2
2 n x , y , z  Lx Ly Lz
k x , y , z   n x n y n z   k x  k y k z
 2 
3
Lx , y , z
2
k2
E  Eco  k 2  k x2  k y2  k z2
2mn*

Polar : k x k y k z  k dk sin  d d  2
 DOS-3D Continued
n x n y n z 1  2 4
2 k dk  sin  d 
2
d 2 k 2 dk
 2   2 
3 3
Lx Ly Lz 0 0

1/ 2
 2m  *

 E  Eco 
1/ 2
k  2  n

 
3/2
 2m *  1
 E  Eco  dE
1/2
k dk   2 
2

  2
3/2
n x n y n z 4  2m  *
1
 co 
1/2
D3e ( E )  2 3  2 
n
E  E
Lx Ly Lz dE  2    2
3/2
1  2mn* 
 E  Eco 
1/2
 2 2 
2  
 DOS-2D and 1D
2  2 m *
n x n y  mn*( p )
D2 e ( h ) ( E )    
n( p)
2 

Lx Ly dE  2   2
 
2

1/2 1/2
n x 2  2m  *
1 1  2m 
*

 E  Ec    2   E  Ec 
1/2 1/2
D1e ( E )  2  2 
n n

Lx dE   
2 2  

0.2
nm )
-3

3D
2D
1D
-1

0.15
DENSITY OF STATES (eV

0.1

0.05

0
0 0.2 0.4 0.6 0.8 1 1.2 1.4 1.6 1.8 2
E-E (eV)
co
 Generalized DOS

Where Γ(d/2) is a Gamma function

1
   
2
2
     1  1
2
3 1 1 1
      
2 2 2 2
 Gamma Function

 ( j )   x j 1e  x dx 
0
 j  1! for integer j

1 3 1 1 1

          
2 2 2 2 2

Recursion:  ( j  1)  j  ( j )
Generalized DOS

1
   
Calculation 2
2
     1  1
2
3 1 1 1
      
2 2 2 2

MATLAB
Calculation

MATLAB
Modeling and Simulation of Microelectronic Devices

Topic 1: Quantum Well

Examples
 Example 1
Calculate (a) the wavelength of a free electron of energy 1 eV
from 𝜆𝐷 =h/p; (b) the wavelength of a photon of energy 1eV
from E = hf = hc/λ.
 Example 2
What is the energy (in J and eV) of a red photon having a
wavelength of 750 nm?
 Example 3
The electric vibration in household electricity is 60 Hz, a
household microwave is 2.4 GHz, and UV light is 30 THz.
Find the energy of quantum in each case.

0.12 eV (UV light)

 Example 5
The quantum nature of photon is vividly seen in a photoelectric
experiment where a photon takes an electron (photoelectron)
from its deep lying state at the Fermi energy to vacuum.

The energy required is called the work function. A metal has

a work function of qϕ = 4.0 eV. The kinetic energy of the emitted
photoelectron is 0.3 eV.

What is the wavelength of the photon? Assume that the photon is

completely absorbed and gives all its energy to the electron.
 Example 5
Answer: The energy conservation requires that the energy of a
photon is converted into the work done to take an electron out of
metal that requires qϕ = 4.0 eV. The rest goes in the form of
kinetic energy.
 Example 6
Given Bohr’s radius of the ground state in the hydrogen atom
is r1 = 0.053 nm, calculate the de Broglie wavelength of an
electron in the ground state, its momentum, and its velocity
 Example 7
Find the de Broglie wavelength of the ground state (n = 1) of the
hydrogen atom.

 Answer: The Bohr model can be used to calculate the de

Broglie wavelength of an electron in the ground state of a
hydrogen atom. The orbit contains integer number of the de
Broglie waves:
2
n
n D  2 rn rn  5.29  10 11 m  0.053 nm
Z
2 rn 2 r1
 D  
n 1
 2  0.053  10 9 nm  0.332 nm
 Example 8
Assume two-thirds of the bandgap difference of AlxGa1−xAs
goes to conduction band discontinuity. Since 0.238 kBT, it
is justified to assume quantum well with infinite boundaries.
One way to define quantum limit (only the lowest quantum
limit is appreciably populated) is to ascertain that the spacing
between the lowest two quantized levels is kBT. Show that the
confinement effects will be important if the length L of the 2D
quantum well when
 Example 8
What should be the thickness L of the semiconductor layer to
ensure that the difference between the ground (i.e., the lowest)
energy level and the first excited level is equal to the thermal
energy (kBT) at room temperature (T = 300 K)?
 Example 8
Answer:
2 2
En  n 2

2mL2
 E2 1  2 2  12  
0.0259
 3E1  k BT  E1   0.00863 eV
3

 1.055  10 
2
2 34
 2 2
 2 2
E1  L 
2m * L 2
2m * E1 2  0.067  9.1 10 31  0.00863 1.6 10 19
 25.5  10 9 m  25.5 nm
End
 Quiz 1
In an AlxGa1−xAs/GaAs/AlxGa1−xAs quantum well with electrons,
find the value of x for ΔEc = EcAlGaAs − EcGaAs is 0.238 eV,
assuming two-thirds of it goes to the conduction band. The
bandgap as a function of x is given by Eg = 1.426 + 1.247x.
Quiz 1
 Quiz 1
Answer:

2
Ec  E g
3
2
  x  1.247 eV
3
3
 x   0.238 / 1.247  0.286
2
 Quiz 2
a) What is the quantum number n of the hydrogen- atom orbit
represented by the following figure.
b) What is the radius of the hydrogen-atom orbit represented by
following figure.
c) What is the velocity of the electron in the hydrogen atom
orbit represented by the following figure.
 Quiz 2
a) What is the quantum number n of the hydrogen- atom orbit
represented by the following figure.

Answer: There are

five wavelengths
contained in the orbit
shown in the figure, so
we conclude the
electron is in the n = 5
state.
 Quiz 2
b) What is the radius of the hydrogen-atom orbit represented by
following figure.

Answer: The de Broglie wavelength is proportional to the orbit

number, and the number of wavelengths contained in the
circumference is equal to the orbit number. These two facts
require the radius to be proportional to n2:
4 2
rn  n 2 o

Zmo q 2
2
n
rn  5.29  10 11 m
z
52
r5  5  5.29  10
2 –11
m   0.053 nm  1.32 nm
z
 Quiz 2
c) What is the velocity of the electron in the hydrogen atom
orbit represented by the following figure.
Zmo q 2
1 1 Zq 2
Answer: vn  n n 
mo rn mo 4 o n 2 2
4 o n
Z
v5  2.2  106 m s
n
1
 2.2  10 m s
6

5
 0.44  106 m s
 Assignment 1
Reproduce the Figure below using MATLAB.

Comparison of the DOS for 3D, 2D, and 1D for GaAs

(m0/mo = 0.067) and for a quantum well with Lz = 10 nm (2D)
and Ly = Lz = 10 nm (1D). Due date is 27 October 2016.