EE7603

Advanced Semiconductor Physics

Dr. Fan Wei Jun
Associate Professor

Office: S2.2-B2-20
Phone: 6790 4359
email: ewjfan@ntu.edu.sg

1
2

J asprit Singh, Physics of Semiconductors
and Their Heterostructures, McGraw-Hill,
1993.


J . Singh, Electronic and Optoelectronic
Properties of Semiconductor Structures,
Cambridge 2003.


S. L. Chuang, Physics of Photonic Devices,
Wiley 2009.

References
3
Crystal Structure
Outline
Semiconductor Band Theory
Band Gap Engineering
Doping and Carrier Concentrations
Crystal Structure
4
Different states of matter and a classification based on the
order present in the material.
5
Strong bonds Weak bonds No bonds
6
CRYSTALLINE MATERIALS:
SOME DEFINITIONS

BRAVAIS LATTICE
TRANSLATION VECTORS
PRIMITIVE TRANSLATION VECTORS
BASIS
PRIMITIVE CELL
UNIT CELL
WIGNER-SEITZ CELL
7
BRAVAIS LATTICE: Collection of points that
fill up space. Every point has the same
environment around it.
An array of discrete points that appears
exactly the same from any point the array is
viewed.
A kind of 2D Bravais Lattice
8
Auguste Bravais
(1811-1863) was a
French physicist, well
known for his work in
crystallography.
TRANSLATION VECTOR: A translation of the
crystal by a vector R that takes a point R
0
to R
0
+R
and leaves the entire crystal invariant.
PRIMITIVE TRANSLATION
VECTORS: The a
1
, a
2
, a
3

are called primitive if the
volume of the cell formed by
them is the smallest
possible.

Primitive translation vector also called as
primitive vector.
The choice of primitive vectors
is not unique.
a
1
a
2
9
R = n
1
a
1
+ n
2
a
2
+ n
3
a
3
For 3D
Primitive vectors are used to define a translation vector, R
For 2D R = n
1
a
1
+ n
2
a
2


10
BASIS: A physical crystal can be
described by giving its underlying Bravais
lattice, together with a description of the
arrangement of atoms within a particular
primitive cell. This arrangement within the
primitive cell is referred to as the Basis
The basis can consist of one or more atoms.
A Basis consisted of 2 atoms
11
Lattice + Basis = Crystal Structure
+
||
2D lattice
Basis
Crystal Structure
12
PRIMITIVE CELL: The primitive vectors define a
parallelopiped of volume a
1
a
2
x a
3
which is called
the primitive cell.

There are many different
ways of selecting a primitive
cell.

Primitive cell is not unique.

Each primitive cell contains
the equivalent of one atom.

Generally, primitive cell can
not display the full symmetry of
the crystal.
a
1
a
2
13
UNIT CELL: a smallest building block of crystal, which can
display the full symmetry of the crystal. It can have more
than one atoms.
primitive vector and
primitive cell for the
face centered cubic
(FCC) unit cell
14
WignerSeitz Cell
A very useful way to define a primitive cell is the
procedure given by Wigner and Seitz. The procedure
involves:
1. Drawing lines to connect a given lattice point to all
neighboring points;
2. Drawing bisecting lines or planes to the previous lines.
The smallest volume enclosed within the bisections is
called as the WignerSeitz cell.

15
Eugene Paul "E. P." Wigner (1902 1995)
was a Hungarian American physicist and
mathematician. He received a share of the
Nobel Prize in Physics in 1963 "for his
contributions to the theory of the atomic
nucleus and the elementary particles,
particularly through the discovery and
application of fundamental symmetry
principles";
Frederick Seitz (1911 2008)
was an American physicist and
a pioneer of solid state physics.
Wigners Ph.D student.
From wikipedia
Construction of a Wigner-Seitz primitive cell
16
of FCC and BCC
17

A state in which parts on
opposite sides of a plane,
line, or point display
arrangements that are
related to one another via a
symmetry operation such as
translation, rotation,
reflection or inversion.

and www.bioc.rice.edu/~bios482/Xtal_PPT/lecture2.ppt http://www.fkkt.uni-lj.si/attachments/dsk2423/
18
Application of the symmetry operators leaves the
entire crystal unchanged.
Symmetry
Symmetry Elements

Translation
moves all the points in the
asymmetric unit the same
distance in the same direction.
This has no effect on the
handedness of figures in the
plane. There are no invariant
points (points that map onto
themselves) under a translation.
In geometry, a translation "slides" an object by a a:
T
a
(p) = p + a.
19
Symmetry Elements

Rotation
Turns all the points in the asymmetric unit around one axis, the center of
rotation. A rotation does not change the handedness of figures. The
center of rotation is the only invariant point (point that maps onto itself).

20
Also called as proper rotation.
n-fold rotational symmetry
n-fold rotational symmetry with respect to a particular point (in 2D) or axis (in
3D) means that rotation by an angle of 360/n (180, 120, 90, 72, 60, 51 3/7
, etc.) does not change the object. Note that "1-fold" symmetry is no symmetry,
and "2-fold" is the simplest symmetry.

n is the number of the repeat times after rotating 360.



The notation for n-fold symmetry is Cn or n.
C2
C3
C4
Wiki
21
MIT OCW 3.012
22
23
From: http://www.fkkt.uni-lj.si/attachments/dsk2423/3d-
symmetry-2007_2008.pdf
24
25
Symmetry Elements

Inversion, or center of symmetry
26
27
28
Symmetry Elements

Mirror plane or Reflection





29
30
31
Symmetry elements:
mirror plane and inversion center
The handedness is changed.
32
Improper rotation
An improper rotation (Sn) is performed by rotating the object 360/n
followed by reflection through the plane perpendicular to the rotation
axis.
33
n=?
http://symmetry.otterbein.edu/tutorial/improper.html

Symmetry Elements
Ethane C
2
H
6
S
3
S
6
?
34
35
Crystal system
Crystals are grouped into seven crystal
systems, according to characteristic
symmetry of their unit cell.
The characteristic symmetry of a crystal is
a combination of one or more rotations
and inversions.
36

French physicist and mineralogist, best remembered for
his work on the lattice theory of crystals. Bravais lattices
are named for him. In 1850, he showed that crystals
could be divided into 14 unit cells These unit cells fall
into seven geometrical categories, which differ in their
relative edge lengths and internal angles. In 1866, he
elaborated the relationships between the ideal lattice and
the material crystal. Sixty years later, Bravais' work
provided the mathematical and conceptual basis for the
determination of crystal structures after Laue's discovery
of X-ray diffraction in 1911.
Auguste Bravais
(1811-1863)
37
5 two-dimensional Lattices
38
graphene
There are 14 three-dimensional Lattices
classified into 7 crystal systems
The volume of the unit cell =
where a , b and c are the primitive vectors
a b c
Q: Which are unit cells
and also primitive cells?
14 three-dimensional Lattices
end face centered
Simple; Body centered; Face centered, respectively
http://jas.eng.buffalo.edu/

39
40
S- Simple lattice has only a lattice point at each corner
of the three-dimensional unit cell

B - Body-centered lattice contains not only lattice
points at each corner of the unit cell but also contains a
lattice point at the center of the three-dimensional unit
cell

F - Face-centered lattice possesses not only lattice
points at the corners of the unit cell but also at the
centers of all three pairs of faces

E End face centered lattice possesses not only lattice
points at the corners of the unit cell but also at the
centers of just one pair of faces
The Bravais lattices come in 4 different types:
Lattice types of Bravais lattices
7 crystal systems and 14 Bravais lattices
Distance
Parameters
(a, b, c)
Angle Parameters
(,,)
Name
No. of Lattices
/ Types
Example
a =b =c = = =90
0
Cubic
3
S,B,F
CsCl, NaCl
a =b c
= = =90
0


Tetragonal
2
S,B
TiO
2
(Rutile), SnO
2

(Cassiterite)
a b c
= = =90
0


Orthorhombic
4
S,B,E,F
KNO
3
,
BaSO
4
(Baryte)
a =b =c
= = <120
0

90
0


Rhombohedral
(Trigonal)
1
S Ice, Al
2
O
3

a =b c
= = 90
0
;
=120
0

Hexagonal
1
S
Mg, Zn, PbI
2

a b c
= = 90
0
;
90
0

Monoclinic
2
S,E
Monoclinic Sulphur,
Na
2
SO
4
.10H
2
O
a b c 90
0
Triclinic
1
S
CuSO
4
.5H
2
O
S: simple B: body centered F: face centered E: end face centered
41
42
Dendrytic ice crystals imaged
with a scanning electron
microscope. The colors are
computer generated.
NaCl
Ice crystal
TiO
2

Ice
Ice structure
Cubic Crystal System
Primitive centering (PCC) Body centered (BCC)
Face centered (FCC)
eight atoms (at corners).
one atom/unit cell.
eight atoms at corners.
one atom at body centre.
two atoms/unit cell.
eight atoms at corners.
six atoms at face centres.
four atoms/unit cell.
43
http://www.youtube.com/watch?v=Rm-i1c7zr6Q&feature=player_detailpage
Primitive vectors of BCC lattice
a, Lattice Constant:
the cube dimension
( )
( )
( )
1
1 2
1
2 2
1
3 2

a x y z

a x y z

a x y z
a
a
a
= +

= + +

= +

44
1
2
3
( )
2
( )
2

( )
2
a
a y z
a
a z x
a
a x y
= +
= +
= +
Primitive vectors of FCC lattice
Volume of primitive cell,
3
1 2 3
/ 4 V a a a a = =
45
Primitive vectors of simple hexagonal lattice
z c a
y
a
x
a
a
y
a
x
a
a

2
3

2
3

2
3
2
1
=
+ =
=
x
46
a
1

a
2

a
3

y
z
Total of two atoms per unit cell (shaded)
Net 1 atom at corners
Plus 1 atom inside cell
Hexagonal Close-Packed (HCP)
ENGR 145, Chemistry of Materials
Case Western Reserve University
8
3
c
a
=
47
48
c/2
2
2
2 2
2 3 3
c x x
y x

| |
= = =
|
\ .
a
a/2
x
y
3
2
a
x

=
2 2
2
3
a
c y

= =
2 2
1.633
3
c
a
= =
Show f or I deal HCP:
8
3
c
a
=
49
HCP: AB.

CCP: ABC

CCP (Cubic Close Pack) = FCC
Lattice video
diamond
Diamond & Zincblende
Most semiconductors adopt a cubic lattice, but the
cubic structure is complicated, known as the diamond
(such as Si) or zincblende (GaAs) structure.
zincblende
50
http://www.youtube.com/watch?v=u2-0y6oxmSk&feature=player_detailpage
http://www.youtube.com/watch?v=MD79L2W9sp4&feature=player_detailpage
Diamond & Zincblende
Taking a block of
dimension a/2, we can see
how the diamond structure
relates to the FCC
structure.

a/2
Diamond lattice: two overlapping FCC sublattices, offset
from one another. Offset is one quarter of a body
diagonal.
Zincblende structure: the two offset lattices are of
different atoms. Each group III site is surrounded by 4
group V sites, and vice-versa.
51
Packing Density
Packing density =
No. of sphere x volume of sphere
volume of unit cell
BCC: 68%
FCC: 74%
Diamond Structure: 34%
HCP:74%

52
Example. BCC packing density
Relationship between atomic radius r
and lattice constant a:
Number of atoms/unit cell: 2
Volume of atoms:

Volume of unit cell:




4 3 r a =

V
atoms
= 2
4r
3
3
|
\

|
.
|
=
3
8
a
3

V
cell
= a
3
3
0.68
8
atoms
cell
V
PD
V

= = =
a
a
b
Examples: Alkali metals(Li, Na, K, Rb), Cr,
Mo, W, Mn, -Fe(<912C), -Ti (>882C).
Bodycenteredcubic(BCC) crystal structure. (a) A BCC unit cell
withcloselypackedhardspheresrepresentingtheFeatoms. (b) A
reduced-sphereunit cell.
ENGR 145, Chemistry of Materials
Case Western Reserve University
53
The reciprocal (space) lattice of a Bravais lattice is the set
of all vectors K such that



for all lattice point position vectors R.


Reciprocal space is also called Fourier space, k- space, or
momentum space.

Reciprocal Lattice
1 =
R iK
e
54
For an infinite three dimensional lattice,
defined by its primitive vectors, a
1
, a
2
, a
3
, its
reciprocal lattice can be determined by
generating its three reciprocal primitive
vectors, through the formulae

=
3 2
1
2
a a
b

=
1 3
2
2
a a
b

=
2 1
3
2
a a
b
| ) ( |
3 2 1
a a a =
Note:
ij j i
b a 2 =
55
The real lattice is described at the left, the reciprocal lattice is described at
the right. g is the reciprocal lattice vector. The absolute value of g is equal to
2pi/d and the direction is that of the normal N to the appropriate set of parallel
atomic planes of the real lattice separated by distance d. Two parallel planes of
the three-dimensional lattice are shown below.


http://www.chembio.uoguelph.ca/educmat/chm729/recip/3vis.htm

Vlad Zamlynny
56
The reciprocal lattice of an FCC lattice is the
body-centred cubic (BCC) lattice.
Primitive lattice vectors Reciprocal lattice vectors
a
1
= ( 0 , 1 , 1)a/2 b
1
= ( -1, 1, 1 ) 2 /a
a
2
= ( 1 , 0 , 1)a/2 b
2
= ( 1, -1, 1 ) 2 /a
a
3
= ( 1 , 1 , 0)a/2 b
3
= ( 1, 1, -1 ) 2 /a

The reciprocal lattice of a BCC lattice is the
FCC lattice.
a
1
= ( -1, 1, 1)a/2 b
1
= ( 0, 1, 1 ) 2 /a
a
2
= ( 1, -1, 1)a/2 b
2
= ( 1, 0, 1 ) 2 /a
a
3
= ( 1 , 1, -1)a/2 b
3
= ( 1, 1, 0 ) 2 /a
57
Brillouin zone
The first Brillouin
zone is a uniquely
defined primitive cell
of the reciprocal
lattice. It is found by
the same method as
for the WignerSeitz
cell in the Bravais
lattice.
First Brillouin zones of (a) square
reciprocal lattice and (b) hexagonal
reciprocal lattice.
http://en.wikipedia.org/wiki/Brillouin_zone
The first Brillouin zone = WignerSeitz cell of reciprocal lattice
58
Lon Nicolas
Brillouin (1889
1969) was a French
physicist. He made
contributions to
quantum
mechanics, radio
wave propagation in
the atmosphere,
solid state physics,
and information
theory.
First Four Brillouin Zones: Square
Lattice
www.lehigh.edu/~jdg4/classwork/reciprocallattice.ppt
59
All Brillouin Zones: Square Lattice
www.lehigh.edu/~jdg4/classwork/reciprocallattice.ppt 60
15th Brillouin Zones of the simple cubic crystal:


61
The first 20 Brillouin Zones of the simple cubic crystal video
First Brillouin Zone of BCC Reciprocal Lattice
(FCC Lattice) with high symmetry k points marked
http://en.wikipedia.org/wiki/Brillouin_zone
(0, 0, 0) Center
L (0.5, 0.5, 0.5) 2/a
X (1, 0, 0) 2/a
U,K (0.25,0.25,1) 2/a

W (1, 0.5, 0) 2/a
K Middle of an edge joining two hexagonal faces
L Center of a hexagonal face
U Middle of an edge joining a hexagonal and a square face
W Corner point
X Center of a square face
Si,
GaAs,
AlAs,
InP,
c-GaN, etc
62
First Brillouin Zone of FCC Reciprocal Lattice
(BCC lattice), with high symmetry k points marked
http://cst-www.nrl.navy.mil/bind/kpts/
(0, 0, 0) Center
H (1, 0, 0) 2/a
P (0.5, 0.5, 0.5) 2/a
N (0.5, 0.5, 0) 2/a
H Corner point joining four edges
N Center of a face
P Corner point joining three edges
CsCl
63
The First Brillouin zone of a hexagonal
lattice, with high symmetry k points marked
3 3
(0, 0, 0) Center
M (0, 1/ , 0) 2/a
L (0, 1/ , 0.5a/c) 2/a
A (0, 0, 0.5a/c) 2/a
K (2/3, 0, 0) 2/a
3
A Center of a hexagonal face
H Corner point
K Middle of an edge joining two rectangular faces
L Middle of an edge joining a hexagonal and a rectangular face
M Center of a rectangular face
ZnO,
MgO,
w-GaN,
w-AlN, etc
64
Directions and Planes
65
William Hallowes Miller
(1801 1880), British
mineralogist and
crystallographer
From:
http://www.myspace.com/alexjvecchio

Directions
66
67
Planes
x
z
y
(0,0,0)
(hkl)
[hkl]
reciprocals are 1/2,1/4,1/3
Miller indices of plane are (6 3 4)
Planes lie in the direction [6 3 4]
- Select an atom/point in your lattice
as the origin, and define coordinate
axes.

- For a given plane, determine the
intercept with the axes (integral
number of basis vectors).

- Take the reciprocal values, and
convert to the smallest integer
values with same ratio (hkl)

- Example: along the x, y, and z axes,
our intercepts occur at 2, 4 and 3
basic units respectively
Note: [hkl](hkl) for cubic crystal.
(How to show?)
68
Common Crystal Planes
x
y
z
a
a
a
Intercepts are 1, , and (parallel
to y and z), so the plane is the (100)
plane.


Depending on our reference point,
any one of the six faces could be the
(100) plane. Here, we have six planes
in total (100), (010), (001),
and . The bar indicates a
minus direction. The six planes are
equivalent, and called as {100}.
(100), (010)
(001)
(100)
Planes equivalent are denoted in curly brackets around the indices {hkl}.
69
Common Crystal Planes

Intercepts are 1, 1, and (parallel to z). Plane is
the (110) plane.

x
y
z
a
a
a
(110)
70
The orientation of a crystal plane is determined by
three points in the plane that are not collinear to
each other.

Example:
Three points in a plane are: P
1
(0,2,2), P
2
(2,0,2) and P
3
(2,1,0).
Calculate the Miller indices of the plane.

P
3

P
2

P
1

71
We define the following vectors:

r
1
=0i+2j+2k, r
2
=2i+0j+2k, r
3
=2i+j+0k
and calculate the following differences:

r - r
1
=xi + (y-2)j + (z-2)k; r
2
- r
1
=2i - 2j + 0k; r
3
-r
1
= 2i j - 2k

We then use the fact that:
(r-r
1
) [(r
2
-r
1
) (r
3
-r
1
)] =A(BC)= 0


We now use the following matrix representation, that gives




The end result of this manipulation is an equation of the form:
4x+4y+2z=12
The intercepts are located at: x=3, y=3, z=6
The Miller indices of this plane are then: (221)
0
2 1 2
0 2 2
2 2
) (
3 2 1
3 2 1
3 2 1
=

= =
z y x
C C C
B B B
A A A
C B A
Solution:
72
Bravais-Miller indices for hexagonal lattice
In the case of an hexagonal lattice, one uses four axes,
a
1
, a
2
, a
3
, c and four indices, (hkil), called Bravais-Miller
indices, where h, k, i, l are again inversely proportional to
the intercepts of a plane of the family with the four axes.
The indices h, k, i are cyclically permutable and are
related by

h + k + i = 0

or i = - h - k
73
Bravais-Miller indices example


(112) (1122)
i= 1/S
S is the intercept of the plane
with the axis [110]
i = - h k=-(1+1)=
2
74
Symmetry and band structure
75
The equal-energy contour plots of the first valence
subband (HH1) of InGaAsN/GaAs [11N] QWs.
We can see that all the
patterns have mirror plane
symmetry. And, the (110),
(113) and (001) cases have
the C
4
rotation symmetry
and the (111) case has the
C
6
rotation symmetry. The
patterns just reflect the
symmetry of (11N)-
orientation in real space.
76
Semiconductor Band Theory
Band Structure
Also called as Electronic Structure

E-K Relations or Energy Dispersion Curves
77
ELECTRONS IN AN ATOM
Wavefunction:
78


the Bohr radius,

the generalized Laguerre
polynomials of degree n 1,

a spherical harmonic function of
degree and order m.

a
0

3D Image of the eigenstate
wavefunction
4,3,1
. The solid
body contains 45% of the
electron's probability.
NATURE OF ATOMIC FUNCTIONS:
l =0: called s-state; l =1: called p-state
79
Origin of Bands : Electron in vacuum
Single electron (in vacuum) Schrodinger Equation provides the solution :
Plane waves as eigen vectors.
E = (k)
2
/2m as eigen energy.
Eigen energy can take continuous values for every value of k.
E-k relationship produces continuous energy bands.
E-k relationship
E = (k)
2
/2m
E

k

(k) =Aexp(-ik.r)
= | ) ( | ) ( k E k H
m
k
k H
2
) (
) (
2

=
Schrodinger Equation
Plane Waves
(Eigen vectors)
Eigen Energy
Free electron kinetic
energy Hamiltonian
Continuous energy band
k =Momentum vector
E =Kinetic energy
Abhijeet Paul
80
Origin of Bands : Electron in Crystal
Atoms
Periodic potential
due to crystal V(r)

k =Crystal momentum vector
E =Kinetic energy
Schrodinger Equation
| ( )| H E k =
2

( )
( )
2
k
H V r
m
= +

GAP
GAP
GAP
E
k
Discontinuous
energy bands
E-k Relationship
Electron travelling in a crystal sees an extra crystal potential , V(r)=V(r+R)
Eigen vectors are no longer simple plane waves.
Eigen energies cannot take all the values.
Energy bands become discontinuous, thereby producing the BAND-GAPS.
Electron Hamiltonian in
a periodic crystal
Abhijeet Paul
81
Energy bands, Bandgap and effective mass
Vacuum electron
E-k relationship
E

k

e
k
m
k
E
2
2 2

=
Electron mass in vacuum =9.1e-31kg
Continuous bands
E

k

Band Gap
E

k

Band Gap
/a
-/a
Energy bands
E-k relationship
in periodic potential
Similar E-k relationship. Now free
electron mass is replaced by effective
mass (m*) . Effective mass provides the
energy band curvature.
More details on effective mass here:
http://en.wikipedia.org/wiki/Effective_mass_(solid-state_physics)
o
k k
k
o e
k
E
k m
=
|
|
.
|

\
|

=
2
2
2 *
1
) (
1

*
2 2
2
e
k
m
k
E

=
Lattice constant =a.
-/a k /a is the
first BRILLOUIN ZONE
E-k relation in this zone
is called reduced E-k relation.
Abhijeet Paul
82
83
Effective mass
Example
Example
Note that the wavefunction is not periodic.
k is called the crystal momentum.
u
k
(r) is called the cell periodic part of the wavefunction, Bloch function.
BLOCH THEOREM
84
Felix Bloch (1905 1983)
Swiss physicist, awarded the
1952 Nobel Prize
Different forms of Bloch theorem
85
BL-Bravais Lattice
Show k has discrete values in 1D crystal
Consider 1 D crystal with length of L=Na, N is the number of unit cell, a is the
lattice constant. Boundary condition requires

(0) ( )
k k
L =
Applying Blochs theorem, we have
0
(0) ( )
2 2 2
1
ik ikNa
k k
ikNa
e u e u Na
n
e k k
N a Na L

=
= = = =
k has discrete values, so will E(k)!
86
Kronig-Penny Model
87
Real case
Kroning-Penny Model
a
88
Ralph Kronig
(1904 1995) German-American
physicist. Known for Discovery of
particle spin;
Kronig-Penney model;
Coster-Kronig transition;
KramersKronig relation.

William Penney, (1909 1991)
British physicist who was
responsible for the development
of British nuclear technology
sinh(x)=(e
x
e
x
)/2
cosh(x)=(e
x
+e
x
)/2
89
GAP
GAP
GAP
E
k
Solving the Kronig-Penney Model
Which is best solved graphically
RHS
d=a+b
90
Check out the Kronig Penney applet at
http://fermi.la.asu.edu/schmidt/applets/kp/plugkp.html

91
Kronig-Penney Model Summary
some values of E imaginary k physically
unacceptable these Es are forbidden
allowed and forbidden energy bands created
band discontinuities occur at k = n / d


Problems of Kronig-Penney model :
(1) not much physical insight
(2) does not give the # of energy states in a band


92
93
Tight-Binding Approximation
from NCTU OCW
94
from NCTU OCW
95
from NCTU OCW
96
from NCTU OCW
Example
Example
FROM ATOMIC LEVELS TO ENERGY BANDS
As atoms are brought closer and closer to each other to form a crystal, the
discrete atomic levels start to broaden to form bands of allowed energies
separated by gaps. The electronic states in the allowed bands are Bloch states.
Low lying core levels are relatively unaffected.
Higher levels are broadened significantly to form bands.
97
98
Metal, Semiconductor and Insulator
from NCTU OCW
99
Example
from NCTU OCW
100
Example
from NCTU OCW
101
Example
from NCTU OCW
102
C : 2s 2p
Si : 3s 3p
Ge : 4s 4p
Sn : 5s 5p
Pb : 6s 6p
4N 6N 4N 6N
C ( diamond ), Si, and Ge have similar band structures
4N 6N
4N
2N
from NCTU OCW
103
Eg: C (diamond)~6 eV Si ~ 1.1 eV Ge ~ 0.7 eV
from NCTU OCW
104
from NCTU OCW
Classification of Materials
0 < Eg < ~3.5 eVs
105
SEMICONDUCTOR BAND STRUCTURE
In semiconductors we are pimarily interested in the valence band and conduction band.
Moreover, for most applications we are interested in what happens near the top of the
valence band and the bottom of the conduction band. These states originate from the
atomic levels of the valence shell in the elements making up the semiconductor.
Outermost atomic levels are either s-type or p-type.
106
Direct and Indirect Bandgap Semiconductors
The top of the valence band usually occurs at an effective
momentum value of zero (k=0), but the bottom of the
conduction band may not coincide.


conduction band
valence band
E
k
Eg
conduction band
valence band
E
k
Eg
Direct bandgap Semiconductors :
Both CBM and VBM are at k=0
points. Such as, GaAs, InP, InAs
Indirect bandgap semiconductors:
CBM and VBM are not at the same
k point. Such as, Si, Ge, AlAs
107
BAND STRUCTURE OF SEMICONDUCTORS
First Brillouin Zone of Si
108
BANDSTRUCTURE NEAR BANDEDGES
Behavior of electrons near the bandedges determines most device
properties. Near the bandedges the electrons can be described by
simple effective mass pictures, i.e., the electrons behave as if they
are in free space except their masses are m*.
Schematic of the valence band, direct
bandgap, and indirect bandgap conduction
bands. The conduction band of the direct
gap semiconductor is shown in the solid line,
while the conduction band of the indirect
semiconductor is shown in the dashed line.
The curves I, II, and III in the valence band
are called heavy hole, light hole, and split-off
hole states, respectively.
109
EFFECTIVE MASS DESCRIPTION
110
ELECTRON EFFECTIVE MASS OF MOST IMPORTANT SEMICONDUCTORS
111
CHARACTER OF THE WAVEFUNCTIONS NEAR THE BANDEDGES
The wavefunction (central cell) determines the nature of optical transistion
in optoelectronic devices.
Top of the valence
band is made from p-
type states. Combining
spin, the total angular
momentum of the
states is 3/2
112
BANDSTRUCTURE: Si
113
y
BANDSTRUCTURE: GaAs
114
115
Form UCSB
BANDSTRUCTURE: Ge AlAs, InAs, InP
116
ELECTRONIC PROPERTIES OF SOME
SEMICONDUCTORS
Properties of some semiconductors. D and I stand for direct and indirect gap, respectively. The
data are at 300 K. Note that Si has six conduction band valleys, while Ge has four. 117
BANDSTRUCTURE OF InN, GaN, AlN
Bandstructure of InN, GaN, and AlN. Also shown is the Brillioun zone. These
materials are important for blue light emission and high power/high temperature
electronics.
118
Density Of State
119
The general form of DOS of a system with volume V is given as
120
Considering spin up and down, the DOS must time 2
Alternative Derivation of DOS g=
3D

Consider a volume in k-space (sphere)

The occupied volume of one state is


The number of state in the sphere is then

Considering spin up and down,

So, DOS in k-space is where,

The DOS in energy space is

For electron in bulk semiconductors,

So,


3
3
4
k V
k
=
z y x
L L L
2 2 2
z y x
L L L
k
N
2
3
6
=
z y x
L L L
k
N N
2
3
3
2 '

= =
2
3
3
3
'
) (

k
V
N
k
D
= =
z y x
L L L V =
dE
dk
dE
k d
E
D
3
2
3
3
1 ) (
) (

= =
*
2 2
2m
k
E

=
E
m
E
m
dE
dE m
E
D
2
3
2
*
2
2
1
2
3
2
*
2
2
3
2
3
2
*
2
3
)
2
(
2
1
2
3
)
2
(
3
1
)
2
(
3
1
) (

= = =
121
122
123
124
125
126
How to Calculate Band Structure?
127
Many Body Hamiltonian
Many body Hamiltonian in the adiabatic
approximation and fix ion charge
Too difficult, we need approximations
= E H
{ } ( )
i
r =
ii ei ee
V V V T H + + + =
The total energy of the many body system is given by
Where the many body wave function is
Sir William Rowan
Hamilton (1805 1865)
Irish physicist,
astronomer, and
mathematician, who
made important
contributions to classical
mechanics, optics, and
algebra.
128
One electron Hamiltonian
Typical approximations:
Hartree, Hartree-Fock, Local Density approximation (LDA)
.

These approximations reduce the many body system to the
problem of one electron moving in an effective field
) (
2
2
r V
m
p
H + =
V has the crystal symmetry
V(r+R)=V(r)
( ) ( ) r r
k k k n n n
E H =
To find the one electron energy E
n
, one has to solve
the Schroedinger equation
129
The first-principles method: very accurate for valence band, but
under-estimated band gap due to local density approximation (LDA)
and very time-consuming. Usually, not used for QW calculation.

Tight Binding Method: describe the band structure over the entire
Brillouin zone; computational cost is low; Can calculate bulk material
and quantum wells.

Empirical Pseudopotential Method: reasonable results; quick.
Widely used for bulk material calculations.

k.p method: accurate results within a small region near center of the
Brillouin zone; quick. Widely used for QW calculation.


130
Tight Binding Method
We attempt to solve the one electron Hamiltonian in terms of
a Linear Combination of Atomic Orbitals (LCAO)
( ) ( )

=
i
i i i
C
site,
atomic orbitals,

R r r
C
i
= coefficients,
i
= atomic orbitals (s,p,d)

C
i
= orbital


ij j i j i
S = =
,
( ) ( ) r r E H =
matrix notation:
HC=EC
| | 0
j site,
atomic orbitals,
,
=

j
n j i
C E H
131
where the Hamiltonian matrix element
( ) ( )
i j j i
R r H R r d H =

*
,
r
The calculation of these integrals requires the knowledge of
both basis function and potentials even though they do not
appear separately in the final matrix element
Empirical tight binding develops approximations only for
the Hamiltonian matrix elements H
i,j
themselves without
attempting to model the potential and the explicit form of
the basis functions
132
( ) ( )
i j j i
R r H R r d H =

*
,
r
H =
k
k k
( )
( ) ( )
3
,
1
*
l m
i
m l
l m
e d H
N


=

k R R
r r R r R
( )
( ) ( )
3
,
1
*
l m
i
m l
l m
e d H
N


= +

k R R
r r R R r
( ) ( )
3
,
1
*
n
i
n
n m
e d H
N


=

k R
r r R r
( ) ( )
3
*
n
i
n
n
e d H

=

k R
r r R r
Keep only on site & nearest neighbor terms:
( ) ( )
3
* d H =

r r r
( ) ( )
3
1
* d H =

r r R r
. .
l
l
i
n n
e

=

k R
k
R
Band structure arising from a single atomic s-level
Considering only s orbital,
( ) ( )

= >=
i
i i
N
k
site,
atomic orbitals,
i
i
e
1
|

R r r
k.R
( ) ( )
i
i
N
k R r r
k.R
= >=


site,
atomic
i
i
e
1
|
133
Fcc lattice: 12 N.N. at
( ) ( ) ( ) { }
1, 1,0 , 1,0, 1 , 0, 1, 1
2
a
=
( ) ( ) ( ) ( )
( ) ( )
( )
/2 /2 /2 /2
, ,
x y x y x y x y
i k k a i k k a i k k a i k k a
e e e e x y y z x z y x
+ +
= + + + + +
k
( ) ( )
( ) ( )
( ) ( )
1 1
2 cos cos
2 2
1 1
cos cos
2 2
1 1
cos cos
2 2
x y x y
y z y z
z x z x
k k a k k a
k k a k k a
k k a k k a


= + +

+ + +
(
+ + +
(

1 1 1 1 1 1
4 cos cos cos cos cos cos
2 2 2 2 2 2
x y y z z x
k a k a k a k a k a k a
| |
= + +
|
\ .
. .
l
l
i
n n
e

=

k R
k
R
134
) ( ) cos(
2
1
ix ix
e e x

+ = apply

135
Band width = 16
Along X
2
2
*
2
m
a
=

(0, 0, 0)
L (0.5, 0.5, 0.5) 2/a
X (1, 0, 0) 2/a
U,K (0.25,0.25,1) 2/a

W (1, 0.5, 0) 2/a
k
x
=2v/a

k
y
=k
z
(k)=--4 (1+2cosv)
0 v1
For =0, =1 eV, a=4 ,
m
*
=0.2m
0
along [100].


Models: Atomic Basis Set

NN-sp
3
vs. NN-sp
3
s
*
NN-sp
3
model captures key features of valence band (VB), but
fails for conduction band (CB) in indirect bandgap materials.

NN-sp
3
s
*
reproduces indirect conduction bandgap but with wrong
effective masses.
s
x
p
*
s
z
p
y
p
sp
3
sp
3
s
*
N
B
=4
N
B
=5
136
137
Models: Atomic Basis Set

sp
3
s
*
N
b
=5
sp
3
s
*
d
5
N
b
=10
2 2
x y
d
zx
d
yz
d
xy
d
s
x
p
*
s
z
p
y
p
2 2
/3 z r
d

2NN-sp
3
s
*
vs. NN-sp
3
s
*
d
5
Both models offer correct effective mass.
2NN-sp
3
s
*
has smaller basis size compared to NN-sp
3
s
*
d
5
.
Accurate modeling strain is difficult for distant neighbor interactions.
Why Tight-Binding ?
Allows us to describe the band structure over the entire Brillouin zone
Relaxes all the approximations of Envelope Function approaches
Allows us to describe thin layer perturbation (few )
Describes correctly band mixing
Gives atomic details
The computational cost is low
It is a real space approach
138
EPM
The pseudopotential Hamiltonian for a semiconductor crystal is given by
), (
2
2
2
r V
m
H + =

where V(r) is the pseudopotential of the crystal and is the sum of all the atomic
local pseudopotential. The V(r) can be expanded in reciprocal lattice vectors G.
For zinc-blende structure, this yields
, ) sin ) ( cos ) ( ( ) (
r G
G G r

+ =

i A
G
S
e G iV G V V
where =
1
= -
2
= a(1,1,1)/8, and a is the lattice constant. V
S
and V
A
are the
symmetric and antisymmetric pseudopotential form factors of a binary
compound respectively, and can be written as
V V V
S
( ) [ ( ) ( )], G G G = +
1
2
1 2
V V V
A
( ) [ ( ) ( )], G G G =
1
2
1 2 139
( ) ( )
( )
, ,
i
n n
i n i
e u
e C e

=
=

k r
k k
k r G r
G
G
r r
k
The expansion of the wave-function in Bloch states:
Substitute into the Schrdinger equation, we can show
( )
( ) ( ) ( )
2
2
0
2
E C V C
m


| |
+

+ = |
`
|

\ .
)

G G
k G
G G G G

Thus implying a set of simultaneous equations for C(G). The E

can be obtained by solve a secular equation.
140
In terms of the unit Cartesian vectors, nearest neighbor sites in reciprocal space
correspond to:

G group
(units 2/a)
Number of
permutations
Total number of
elements
|G|
2
(2/a)
2
units
(0,0,0) 1 1 0
(1,1,1) 8 9 3
(2,0,0) 6 15 4
(2,2,0) 12 27 8
(3,1,1) 24 51 11
(2,2,2) 8 59 12
(4,0,0) 6 65 16
(3,3,1) 24 89 19
The pseudo-potential form factors are typically given up to G
2
= 11.

141
Pseudopotential in real space
142
Pseudopotential is not unique.
143
Pseudopotential in reciprocal space
144
145
Flow Chart for EPM
Input V
s
and V
A

H = p
2
+ V(r)
H = E
Get E and
Compare with experimental
results, Eg(), Eg(L) and Eg(X)
Agree with
experiment?
Plot band structure. End.
Yes
No
146
Si Band structure calculated by EPM
-14
-12
-10
-8
-6
-4
-2
0
2
4
6
8
10



Si
L X K
E

(
e
V
)
147
Band structure of GaN and AlN calculated by EPM
148
k p Method
2 2 2
0 0 0
( ) ( ) ( ) ( )
2 2
nk n nk
p k
k p V r u r E k u r
m m m
( (
+ + =
( (


2
0
( ) ( ) ( ) ( )
2
nk n nk
p
V r r E k r
m

(
+ =
(

The single particle Schrdinger equation reads
When written in terms of u
nk
(r), it becauses
Using second order perturbation theory we find
Perturbation term is related k.p, so called as k.p method
'
'
0 '
2
2 2 2
2
0 0
| |
( ) (0)
2 (0) (0)
nn
n n nn
n n n
n
k p
k
E k E k p
m m m E E

= + + +

Note p
nn
=0

149
2
*
, ,
1
( ) (0)
2
n n
E k E D k k k k
m

| |
= =
|
\ .

We have
and
2 2 2
' ' ' '
2 *
'
0 0 '
1
2 2 (0) (0) 2
nn n n nn n n
n n
n n
p p p p
D
m m E E m

+
| |
= + =
|

\ .

,=x,y, and z.
D

is the inverse effective mass in matrix form multiplied by

2
/2
150
Kanes model and Luttinger-Kohns model
151
152
Kane model of [001]-oriented Hamiltonian under |S>, |X>, |Y>, |Z>basis is given by
(
(
(
(
(
(
(
(
(
(
(
(
(

+
+ +

+
+ +

+
+ +

+ +
=
0
2
2 2
2 2 2 '
' '
'
0
2
2 2
2 2 2 '
'
' '
0
2
2 2
2 2 2 '
0
2
2 2
2 '
int
) (
) (
) (
m
k
y x z
z y z x z
z y
m
k
z x y
y x y
z x y x
m
k
z y x
x
z y x
m
k
g
k k M k L
k k N k k N iPk
k k N
k k M k L
k k N iPk
k k N k k N
k k M k L
iPk
iPk iPk iPk k A E
H

Considering spin up and down, the 8-band Kane Hamiltonian under |S>, |X>,
|Y>, |Z>, and |S>, |X>, |Y>, |Z>, basis can be written as

153
(

=
int
int
0
0
H
H
H
The relationships between L, M, N and
1
,
2
,
3
are
'
2
0
3
1
3
'
2
0
3
1
2
'
2
0
3
2
1
) (
1 ) 2 (
N
M L
M L
m
m
m

=
=
+ =

3
0
2
2
'
2 1
0
2
2
'
2 1
0
2
2
6
) 1 4 (
) 1 2 (

m
m
m
N
L
M

=
+ + =
+ =
Note: here r
1
, r
2
, r
3
are the modified L-K effective mass parameters
154
[001]-oriented L-K Hamiltonian under |X>, |Y>, |Z>basis is given by
(
(
(
(
(
(
(
(
(
(
(
(

+
+ +
+
+ +
+
+ +
=
0
2
2 2
2 2 2
0
2
2 2
2 2 2
0
2
2 2
2 2 2
int
) (
) (
) (
m
k
y x z
z y z x
z y
m
k
z x y
y x
z x y x
m
k
z y x
k k M k L
k k N k k N
k k N
k k M k L
k k N
k k N k k N
k k M k L
H

L
m
L L
m
L L
m
N
L
M
3
0
2
2
2 1
0
2
2
2 1
0
2
2
6
) 1 4 (
) 1 2 (

=
+ + =
+ =
Note: here r
1
L
, r
2
L
, r
3
L
are L-K effective
mass parameters
The modified Luttinger parameters are related to Luttinger parameters
in the following manner:

155
G
P
L
E
E
3
1
1 1
=
G
P
L
E
E
6
1
2 2
=
G
P
L
E
E
6
1
3 3
=
Note: in the following, we will focus on L-K mode, and use r replace r
L
parameter
New Band Edge Basis Functions
156
c
so
lh
hh
Eg

0

3
2
3
2
3
2
1
2
3
2
1
2
3
2
3
2
1
2
1
2
1
2
1
2
1
2
6
2
1
6
2
2
1
3
3
, ( ) ,
, [( ) ] ,
, [( ) ] ,
, ( ) ,
, [( ) ] .
, [ ( ) ] ,
= +
= +
= +
=
= + +
= +
X iY
i
X iY Z
X iY Z
i
X iY
X iY Z
i
X iY Z
|s >;

|s >;

2
1
,
2
3
,
2
1
,
2
3
2
3
,
2
3
,
2
3
,
2
3

2
1
,
2
1
,
2
1
,
2
1

6-band L-K Hamiltonian

157
|3/2,3/2>, |3/2,1/2>, |3/2,-1/2>, |3/2,-3/2>, |1/2,1/2>, |1/2,-1/2>.
(
(
(
(
(
(
(
(
(
(
(
(

=
S i
D
i i i
S i i
D
i i
i i H
D
i i L
i
D
i L
i i H
H
v
0 2 /
2
2 / 3 2
0 2 2 / 3
2
2 /
2 / 2 0
]
2
[ 2 / 3 0
2 / 3 ]
2
[ 0
2 2 / 0
* *
*
* * * *
* *
*
6






For unstrained bulk semiconductor
158
, ] ) [(
2
], 4 ) ( 2 [
2
], ) ( 2 [ 3
2
], ) ( [ 3 2
2
)], 2 ( ) )( [(
2
)], 2 ( ) )( [(
2
0 1
2 2 2
0
2
2
2
2
2 2
0
2
2
2 2
3
0
2
3
0
2
2 1
2
2 1
2 2
0
2
2 1
2
2 1
2 2
0
2
+ + + =
+ =
=
=
+ + + =
+ + + =

z y x
z y x
y x y x
x y z
z y x
z y x
k k k
m
S
k k k
m
D
k k k ik
m
k ik k
m
k k k
m
L
k k k
m
H

Where,
0
is the spin-orbit split-off
energy, m
0
is the free-electron
mass, and
1
,
2
,
3
are the
Luttinger parameters, k
x
, k
y
and k
z

are the wavevectors


Note: we take hole energy positive
Heavy hole term
Light hole term
SO hole term
,, D are the interaction terms
among hh, lh and so holes.
The conduction band Hamiltonian
of QWs
2
2 2 2
*
( ) ( )
2
c x y z c
H k k k V z
m
= + + +

Where m* is the electron effective mass, V

c
(z) is the conduction band
periodic potential of MQWs after hydrostatic strain.
The electron wave functions of QWs is
> + + =

) ( | ] )
2
( exp[
1
)] ( exp[
1
,
s z
L
m k i
L
g y k x k i
L L
z
m
m n y x
y x
n
c c

L=l+d is the period of the QW, where l and d are the widths of the wells and
the barriers, respectively.
159
H
C
Hamiltonian Matrix Elements
mn z k
L
n k
m
n H m

2
*
2
)
2
(
2
| | + >= <

m n
V
m n V
dz e z V
L
n z V m
c
m n
L
l
m n
L
d
c
z m n i
L
L
L

=
=
>= <

,
,
) (
1
| ) ( |
) (
) ( sin
) (
2
2
2

160
6 BAND L-K HAMILTONIAN FOR THE VALENCE BAND OF QWS
*
* *
* * * *
* '
* * '
( ) 0 / 2 2
( ) 0 2( ) 3/ 2
0 ( ) 3/ 2 2( )
0 ( ) 2 / 2
/ 2 2( ) 3/ 2 2 ( ) 0
2 3/ 2 2( ) / 2 0 ( )
v
H V z i i
L V z i D i
L V z i i D
H
H V z i i
i i D i i S V z
i i i D i S V z






(
+
(
+ (
(
+
(
=
(
+
(
(
+
(
(
+

|3/2,3/2>, |3/2,1/2>, |3/2,-1/2>, |3/2,-3/2>, |1/2,1/2>, |1/2,-1/2>.
161
V(z) is the valence band periodic potential of MQWs after hydrostatic strain, b=-
2D
u
/3 is the valence-band shear strain deformation potential,
0
and
B
are the
spin-orbit split-off energy in well and barrier, respectively, m
0
is the free-electron
mass, and
1
,
2
,
3
are the Luttinger parameters. The in-plane strain e
xx
is
equal to (a
s
-a
0
)/a
0
, where a
s
is the substrate lattice constant and a
0
is the
unstrained well material lattice constant. C
11
and C
12
are the elastic stiffness
constants.
2
2 2 2
1 2 1 2
0
2
2 2 2
1 2 1 2
0
2
3
0
2
2 2
3 2
0
2
2 2 2
2 2
0
2
2 2 2
1 0
0
[( )( ) ( 2 )] ( ),
2
[( )( ) ( 2 )] ( ),
2
2 3[ ( ) ],
2
3[2 ( ) ],
2
[2( ) 4 ],
2
[( ) ] ,
2
(
x y z
x y z
z y x
x y x y
x y z
x y z
H k k k E z
m
L k k k E z
m
k ik k
m
ik k k k
m
D k k k
m
S k k k
m
E

= + + +
= + + + +
=
=
= +
= + + +

12 11
0
2
(1 2 / ) , .
) 3
0, .
, .
( )
0 , .
u xx
D c c e in well
z
in barrier
V in barrier
V z
in well

162

+
=
well
barrier V
z V
B
0
) ( '
0 0
The six dimensional hole envelope wave function for the QWs can be expanded as :
Hole wave functions of QWs
{ }

n
v
n
v
j
j = = , ( , ,... .), 12 6

n
v
j
x y
n
v
m
j
m
z
i k x k y a
L
i k m
L
z = +

+ exp[ ( )] exp[ ( ) ] ,
,
1 2
Where,
163
y x
L L
1
How good is effective mass aprox. ?
E
C
AlGaAs
GaAs
E
1
E
1
d [nm]

d

1 2 3 4 5 6 7 8 9 10 11
Effective mass
Exact
164
165
-4 -3 -2 -1 0 1 2 3 4
-100
-80
-60
-40
-20
0
HH3
HH2
LH1
HH1
S.L. Chuang IEEE J QE 26, 13(1990)
GaAs/Al
0.3
Ga
0.7
As 100/200 A
E

(
m
e
V
)
<--[100] k (2/L) [110]-->
Band structure calculated by 6 band k.p method
0.0
0.2
0.4
0.6
0.8
1.0
Ge
Ge
Ge
0.55
Si
0.15
Sn
0.3
Ge
0.60
Si
0.15
Sn
0.25
Ge
Ge
0.65
Si
0.15
Sn
0.20
E

(
e
V
)
The band lineups of strained Ge/GeSiSn.
166
-4 -2 0 2 4
-300
-250
-200
-150
-100
-50
0
-4 -2 0 2 4 -4 -2 0 2 4
Sn=0.3


LH3
LH2
HH2
HH1
LH1
E

(
m
e
V
)
[100] k (2/L) [110]
LH3
LH2
HH2
HH1


LH1
Sn=0.25
LH2
LH3
HH2
HH1



LH1
Sn=0.2
The hole energy dispersion curves of 80 /200 Ge/Ge
1-x-y
Si
y
Sn
x
QWs.
y=0.15, take hole energy positive.
167
Valence band structure of Gan/AlGaN QW calculated by 6-band k.p
method
168
Table. The band parameters at 300K for bulk -Sn, Ge, and Si

Parameter Sn Ge Si
a () 6.4892 5.6573 5.4307
m
c
(m
0
) -0.058 0.038 0.528

1
-15 13.38 4.22

2
-11.45 4.24 0.39

3
-8.55 5.69 1.44
Ep (eV) 24.0 26.3 21.6
Eg (eV) -0.413 0.7985 4.185
EgL (eV) 0.092 0.664 1.65
(eV) 0.8 0.29 0.044
a
c
(eV) -5.33 -8.24 1.98
a
v
(eV) 1.55 1.24 2.46
a
L
(eV) -0.342 -1.54 -0.66
b (eV) -2.7 -2.9 -2.1
C
11
(10 GPa) 6.9 12.853 16.577
C
12
(10 GPa) 2.9 4.826 6.393
n
r
4.90 4.02 3.45

169
170
Band Gap Engineering
171
Modification of band structure:
Band Gap Engineering
Band Gap Engineering by Semiconductor alloy
Band Gap Engineering by Low-dimensional
semiconductor
Band Gap Engineering by Strained semiconductor
172
Semiconductors Alloys
A semiconductor alloy - a combination of binary, or elemental,
semiconductors
Binary alloy (an alloy of group IV)
Si
x
Ge
1-x
= (x)Si + (1-x)Ge
Ternary alloy (two binaries mix)
Al
x
Ga
1-x
As = (x)AlAs + (1-x)GaAs
Note: x fraction (< =unity)

173
Quarternary alloys
1. 2 elements from one column, 2 from the other: (4 binaries mix)

A
III(1-x)
B
III(x)
C
V(1-y)
D
V(y)
= (1-x)(1-y)[A
III
C
V
] + (1-x)y[A
III
D
V
]

+ x(1-y)[B
III
C
V
] + xy[B
III
D
V
]
For example: Ga
1-x
In
x
As
1-y
P
y

2. 3 elements from one column, 1 from the other: (3 binaries mix)

A
III(1-x-y)
B
III(x)
C
III(y)
D
V
= (1-x-y)

[A
III
D
V
] + (x)

[B
III
D
V
] + (y)[C
III
D
V
]

For example: Ga
1-x-y
Al
x
In
y
As



A
III
B
V(1-x-y)
C
V(x)
D
V(y)
= (1-x-y)

[A
III
B
V
] + (x)[A
III
C
V
] + (y)[A
III
D
V
]

For example: GaAs
1-x-y
Sb
x
N
y
174
Bandgap of alloys
Bandgaps of the ternary semiconductor approximately follow:
E
g
(A
x
B
1-x
C) = x E
g

AC
+ (1-x)E
g

BC

(very rough approximation!)
However, in most alloys,
there is a bowing effect
arising from the increasing
disorder due to the alloying.
The energy bandgap of
alloy can be better
described by the following
expression:
E
g
(alloy)=E
g0
+ cx +bx
2

E
go
is the bandgap of the
lower bandgap binary. b is
bowing factor. 175
Bandgap data for some III-V ternary compounds at 300K
0.18 - 0.41x +0.58x
2
InAs
x
Sb
1-x

0.36 +0.891x +0.101x
2
InP
x
As
1-x

0.726 0.502x +1.2x
2
GaAs
x
Sb
1-x

1.424 +1.15x +0.176x
2
GaP
x
As
1-x

0.172 +0.139x +0.415x
2
Ga
x
In
1-x
Sb
0.36 +0.628x +0.438x
2
Ga
x
In
1-x
As
1.351 +0.643x +0.786x
2
Ga
x
In
1-x
P
0.8+0.746x+0.334x
2
1.02+0.492x+0.077x
2
0.726 +1.129x +0.368x
2
Al
x
Ga
1-x
Sb
0.36 +2.012x +0.698x
2
Al
x
In
1-x
As
1.708 +0.642x 1.9 +0.125x +0.143x
2
1.424+1.247x+1.147(x-0.45)
2
(x>0.45)
1.424 +1.247x (x<0.45)
Al
x
Ga
1-x
As
1.351 +2.23x Al
x
In
1-x
P
E
gL
(eV) E
gX
(eV) E
g
(eV) alloy
176
Vegards Law

Many properties of semiconductor alloys are determined by
the parameters of the constituent binaries, and are found to
vary roughly linearly with composition - Vegards Law
For example, the lattice constant a of GaAs
1-x
P
x
is given
by


For quaternaries (A
x
B
1-x
C
y
D
1-y
) (A, B and C, D are group III and V,
respectively). An arbitrary parameter Q may be expressed by



GaAs GaP P GaAs
a x xa a
x x
) 1 (
1
+ =

BD AD
BC AC
Q y x Q y x
Q y x xyQ y x Q
) 1 )( 1 ( ) 1 (
) )( 1 ( ) , (
+ +
+ =
177
Semiconductor heterojunctions

Formed when two semiconductors with different bandgaps
(and lattice constants) are brought together.
Three types of band edge lineups in heterostructures


178

To estimate the band alignment, we should know the
work function
s
(energy required to excite an electron
from the Fermi level to vacuum) and the electron affinity

s
(energy to excite an electron from the bottom of the
conduction band to vacuum).









Conduction band offset:

Valence band offset:

Semiconductor heterojunctions
1 2
=
C
E
) (
1 2
=
g V
E E
) (
1 2
>
+
E
C1

E
V1

E
F

vacuum

1

E
C2

E
V2

E
F

2

E
g1

E
g2

179
Bandgap and Electron Affinities,
Bandgaps and electron affinities
for some elemental and binary
semiconductors.

E
g
( eV)
( eV)
GaP 2.21 (I) 4.3
InP 1.35 (D) 4.35
AlAs 2.16 (I) 2.62
GaAs 1.424 (D) 4.07
InAs 0.36 (D) 4.9
AlSb 1.65 (I) 3.65
GaSb 0.73 (D) 4.06
InSb 0.17 (D) 4.59
Ge 0.66 (I) 4.13
Si 1.12 (I) 4.01
Sometimes, offsets will be calculated using the 60:40 rule,

e.g. The bandgap difference between GaAs and Ga
0.7
Al
0.3
As is ~0.374 eV
E
C
=0.6 x 0.374 eV =0.224 eV
E
V
=0.4 x 0.374 eV =0.150 eV
180
Band offset calculation: Model Solid Theory
E
V
= E
vav
+ /3

E
vav
is the valence band average, is the SO splitting energy
A
B
E
c
E
v
E
vav
E
c
E
v
E
vav
/3
E
g
=E
c
-E
v
E
c
=E
c
(B)-E
c
(A)

E
v
=-[E
V
(B)-E
V
(A)]

Eg(B)
181

Anderson Model: Rules for construction:

- Fermi levels align under equilibrium.

- Electrons move from the semiconductor with higher
E
F
to that with lower E
F
.

- Bands bend up in carrier motion direction so as to
provide a barrier when equilibrium is reached.

Semiconductor heterojunctions
182
Isotype heterojunctions
First, we will consider an isotype heterojunction (e.g n-type,
denoted n-N) N is the wide bandgap material.








(a) before junction formation (b) equilibrium
junction

V
bi
is the built-in potential
183
For a p-P isotype structure, this figure becomes:-











(a) before junction formation (b) equilibrium junction.
Isotype heterojunctions
E
C1

E
V1

E
F

1

E
g1

E
C2

E
V2

E
F

2

E
g2

184
Note in Isotype heterojunctions
An accumulation of charge will occur at
the discontinuities - we get a spike due
to the bands moving in opposite
directions at the junction.
In forming an n-N junction, electrons
move from N to n material until the
fermi levels are equal. The formation of
a potential barrier E
C
prevents further
electron motion.
The accumulation region forms a narrow
quantum well, forming a 2-D electron
gas. Thus heterojunctions can provide
confinement.
185
Anisotype heterojunctions
Anisotype heterojunctions are formed when we bring two
materials with different doping together. (e.g. P-n)

+
E
C1

E
V1

E
F

P n
vacuum

1

E
C2

E
V2

E
F

2

E
g1

E
g
2



We use the Anderson model to construct the equilibrium
band diagram.
1 2 1 1 1 2 2
( ) ( )
bi g F F
qV E E E = = + +
186



So the P-n equilibrium
structure becomes:




Q: How about N-p structure??
E
C

E
V

E
F

E
C

E
V

E
F2

E
F1

Anisotype heterojunctions
187
Double heterostructures
Bandgap discontinuities are
good for confining charge to a
specific region. Can also make
use of two adjacent
heterostructures for two types
of carrier!

Other material properties, such
as dielectric constant, will also
show discontinuities (good for
optical confinement).

Example:
P-AlGaAs/n-GaAs/N-AlGaAs

Equilibriu
m (zero
bias)





Forward
biased


Refractive
index
profile
188
Quantum well (QW)
The QW is a sandwich
made of a thin (e.g., 10 nm)
layer of a narrower-bandgap
semiconductor, surrounded
by two wider-bandgap
semiconductor layers, and
showing type I band line-
up, i.e., with the energy
minimum for electrons
and holes confined in
narrower bandgap
semiconductor.
189
The energy is quantized
due to the electrons
confined in QW, the
energy is called sub-
band energy level.

The DOS is step function
for the two-dimensional
system.

Effective bandgap, Eg
Eg = Eg
0
+ E1 + E1(HH)
Subbands energy levels and density of state
(DOS) of QW
190
Energy levels and wavefunction in infinite deep QW
The Schrodinger equation for the electron
states in the quantum well can be written as:
= +

E z V
m
)] (
2
[
*
2 2

Assuming the potential is infinite outside the well, we

have




+ + = =
*
2 2
2
*
2
) (
2
1
) , , (
m
k
W
n
m
k k n E E
x
y x

*
2 2
2m
k
y

n=1,2,3,W is the well width, m* is the effective mass, k is

wavevector
0 sin
2
=
|
.
|

\
|
= k at z
W
n
W

191
LOW-DIMENSIONAL STRUCTURES: DENSITY OF STATES
192
Derive DOS
2D

Consider an area in k-space

The occupied volume of one state is


The number of state in the area is then

Considering spin up and down,

So, DOS in k-space is where,

The DOS in energy space is

For electron in 2D semiconductors,


So, for one E
n
subband


For all subband subband


2
k A
k
=
y x
L L
2 2
y x
L L
k
N
4
2
=
y x
L L
k
N N
2
2 '
2
= =

2
'
) (
2
2
k
A
N
k
D
= =
y x
L L A =
dE
dk
dE
k d
E
D
D
2 2
2
2
1 ) (
) (

= =
2 2 2
*
2 2
,
2
y x n
k k k E
m
k
E + = + =

2
*
2
) (

m
E
D
=

=
n
n
D
t
E E
m
E ) ( ) (
2
*
2

is step function
193
The lattice constant of the substrate determines the
alloy compositions which may be grown.
If the lattice constant of the epitaxial layer (a
f
) is different
from that of the substrate (a
s
), defects in the crystal
structure can occur.
Lattice matching and strain
isolated
lattices
combined
lattices
Misfit
dislocation
194
For perfect epitaxial growth, there is no mismatch, so the layer is
unstrained
However, a small mismatch can be accepted, causing an elastically
strained layer, but the layer must be thin for defects not to occur.
Lattice matching and strain
isolated
lattices
combined
lattices
Strained
x
z (growth
direction)
y
195
In-plane strain
=
//
=
xx
=
yy
= (a
s
-a
f
) /a
f


where as is the lattice constant of substrate, af
is epi-layer lattice constant without strain.

Vertical strain

=
zz
= - 2(C
12
/C
11
)
//

where C11 and C12 are elastic stiffness
constants. For most of the III-V semiconductors, C
12

0.5 C
11
.

Lattice matching and strain
196
Binary AlAs AlSb GaP GaAs
Lattice constant () 5.6605 6.1355 5.4512 5.6533
Binary GaSb InP InAs InSb
Lattice constant () 6.0959 5.86875 6.0584 6.47937

Lattice matching and strain
Consider growing Al
x
Ga
1-x
As on GaAs (x = 40%), from Vegards law,
lattice constant is given by a
1
= 0.4a
AlAs
+ 0.6a
GaAs
= 5.6562
Lattice mismatch (strain) =(5.6533-5.6562)/5.6562 = -0.05%
The negative sign indicates compressive strain (larger lattice
constant than the substrate)
Tensile strain: when the lattice constant is smaller than that of the
substrate
197
Lattice matching and strain
Strain energy - will accumulate
and is linear with thickness.
A critical thickness occurs at
which strain energy is higher than
dislocation energy - defects
occur.
This happens at the critical
thickness: d
c
a
s
/ |2| .
Accurate calculation should use
Matthews equation.
Misfit dislocation defect
198
Strain influence on band structure
a
c
and a
v
are the hydrostatic strain deformation potential constants for conduction and
valence bands, respectively.
b is the shear strain deformation potential constant
199
The consequence of pseudomorphic strain on the bandedges of a
direct bandgap semiconductor
200
[001]-oriented Strained Hamiltonian
201
2 2
2
2
0
2
2
0
1
2
0
2
b
m
a
m
a
m
v
c
c

Based on H
k
, the strained Hamiltonian H
s
can be obtained using the following
correspondence relations,
) , , , (
' ' '
z y x j i k k
ij j i
=

xx
=
yy
and
zz
= C
12
/C
11

The final Hamiltonian for bulk semiconductor can be obtained

H=H
k
,+H
s
.

For QW, H=H
k
,+H
s
+V.
Q: How about the H
under electric field?
For strained semiconductor layer, the conduction band
edge is shifted by

Ec = a
c
(
xx
+
yy
+
zz
) = 2a
c
(1-C
12
/C
11
)

and the valence bands are shifted by

E
HH
= -P - Q (see S. L. Chuangs book)

E
LH
= -P + Q

P = - a
v
(
xx
+
yy
+
zz
) = -2a
v
(1-C
12
/C
11
)

Q = -b(
xx
+
yy
-2
zz
)/2 = -b(1+2C
12
/C
11
)
202
So, the Strained Bandgaps:

For compressive strain:

E
C-HH
= Eg + E
C
- E
HH
= Eg + Ec + P + Q

= Eg + 2(a
c
-a
v
)(1-C
12
/C
11
) -b(1 + 2C
12
/C
11
)

Eg + a -2b (if a=a
c
-a
v
and c
11
=2c
12
)

For tensile strain:

E
C-LH
= Eg + Ec - E
LH
= Eg + Ec + P - Q

= Eg + 2(a
c
-a
v
) (1-C
12
/C
11
) + b(1+2C
12
/C
11
)

Eg + a + 2b (if a=a
c
-a
v
and c
11
=2c
12
)

203
Unstrained and strained valence
band structures

-4 -2 0 2 4
-100
-80
-60
-40
-20
-0
LH2
HH3
HH2
LH1
HH1
6 band
E

(
m
e
V
)
[100] <-- k (2/L) -->[110]
-4 -2 0 2 4
100
150
200
250
300
[100] <-- k (2/L) -->[110]
LH3
LH2
HH2
HH1
LH1

6 Band
E

(
m
e
V
)
7/13 nm Ge/Ge
0.75
Si
0.05
Sn
0.2
QW
10/15 nm GaAs/Al
0.2
Ga
0.8
As QW
Strain effect on band lineup of Ge-
Ge
0.986
Si
0.014
QW
well width of 112 and barrier width of 85


0 50 100 150 200
-300
-200
-100
0
100
200
300
400
500
600
700
800
900
1000
Strain=0
E

(
m
e
V
)
Z (A)
SO
LH
HH
EC

0 50 100 150 200
-300
-200
-100
0
100
200
300
400
500
600
700
800
900
1000
Strain=0.5%
E

(
m
e
V
)
Z (A)
SO
LH
HH
EC

0 50 100 150 200
-300
-200
-100
0
100
200
300
400
500
600
700
800
900
1000
Strain=1%
E

(
m
e
V
)
Z (A)
SO
LH
HH
EC

Strain effect on band structure of
the Ge/GeSi QW.

0
50
100
800
900
1000
1100
Ge/Ge
0.986
Si
0.014
Strain=0
6 4 2 0 2 4 6
[110] k (2/L) [100]



LH3
LH1
LH2
HH3
HH2
HH1
E1
E2
E3
E

(
m
e
V
)
0
50
100
800
900
1000
1100
Ge/Ge
0.986
Si
0.014
Strain=0.5%
6 4 2 0 2 4 6
[110] k (2/L) [100]



LH3
LH1
LH2
HH3
HH2
HH1
E1
E2
E3
E

(
m
e
V
)
0
50
100
800
900
1000
1100
Ge/Ge
0.986
Si
0.014
Strain=1%
6 4 2 0 2 4 6
[110] k (2/L) [100]



LH3
LH1
LH2
HH3
HH2
HH1
E1
E2
E3
E

(
m
e
V
)
Doping and Carrier Concentrations
207
208
from NCTU OCW
HOLES IN SEMICONDUCTORS
The empty states in the valence band are called holes.
209
HOW DO HOLES MOVE?
210
Semiconductors can be classified into
Intrinsic and extrinsic semiconductors
211
Intrinsic semiconductors:
from NCTU OCW
Carrier Density: n(E) and p(E) and Carrier Concentration: n
and p
The density of electrons with energy between E and E+dE is equal to
the density of energy states, g
C
(E), between E and E+dE times the
probability that the energy states are occupied.


The density of holes with energy between E and E+dE is equal to the
density of energy states g
V
(E), between E and E+dE times the
probability that the energy states are not occupied


( ) ( ) ( )
( )
C
dn n E dE f E g E dE
n n E dE
= =
=

( ) [1 ( )] ( )
( )
V
dp p E dE f E g E dE
p p E dE
= =
=

212
For electrons (and holes), use Fermi-Dirac statistics to determine occupation
of the states. The probability of an energy level E being occupied is


T k E E
B F
e
E f
/ ) (
1
1
) (

+
=
E
f
is the Fermi level, k
B
is Boltzmanns constant.
Energy density of energy states: Obtained by considering an electron
moving in a part of crystal momentum space (so it is related to k).


dE
E E m
dE E g
C e
C
3 2
*
) ( 2
) (
3


= dE
E E m
dE E g
v h
v
3 2
*
) ( 2
) (
3


=
=h/2 is reduced Plancks constant m* is the effective mass

f(E)
E
E
F

0
T = 0
T > 0
1
1/2
E g
213
Enrico Fermi (1901 1954) Italian-
American physicist. Known for development
of the first nuclear reactor, Chicago Pile-1.
Awarded the 1938 Nobel Prize in Physics
for his work on induced radioactivity.
Paul Adrien Maurice Dirac, (1902 1984) English
theoretical physicist who made fundamental
contributions to the early development of both
quantum mechanics and quantum electrodynamics.
He shared the Nobel Prize in physics for 1933 with
Erwin Schrdinger
E
E
C

E
V

g
C
(E)
g
V
(E)
0 1
E
f(E)
1 - f(E)
E
F


Total electron concentration

E
n(E)
p(E)
E
C

E
V

214
( ) ( ) ( )
( )
C
dn n E dE f E g E dE
n n E dE
= =
=

( ) [1 ( )] ( )
( )
V
dp p E dE f E g E dE
p p E dE
= =
=

Total hole concentration

]
) (
exp[
T k
E E
N n
B
F c
c

= ]
) (
exp[
T k
E E
N p
B
v F
v

=
Intrinsic carrier concentration, n
i
For intrinsic semiconductor, we can use f exp[-(E-E
f
)/k
B
T] to derive:
2
) exp(
i
B
g
v c
n
T k
E
N N np = =
Nc, Nv: the effective density of state at the CB and VB edges, respectively.
215
Example
Example
Nc: effective density of state
at the CB edge.
1.08m
0
1.5x10
16
from NCTU OCW
Intrinsic carrier concentration
Intrinsic semiconductor: no doping n
i
2
=n
0
p
0
,

n
0
=p
0
wheren
i
is the
intrinsic carrier concentration
Temperature dependence of
n
i
in Si, Ge, GaAs
Effective densities and intrinsic carrier
concentrations of Si, Ge and GaAs.
216
Fermi level in intrinsic semiconductor
Fermi level lies at about the mid-bandgap for intrinsic
semiconductor
1 1
2 2
ln( )
c
Fi v g B
v
N
E E E k T
N
= +
Nc, Nv: the effective density of state
at the CB and VB edges.
217
]
) (
exp[
T k
E E
N n
B
F c
c

=
]
) (
exp[
T k
E E
N p
B
v F
v

=
For intrinsic semiconductors, we have
For intrinsic semiconductors, n = p, we can dervive
Example
GaAs has an effective density of states at the conduction CB N
c
of
4.7X10
17
cm
-3
and an effective density of states at the VB edge N
v
of
7X10
18
cm
-3
. Given its bandgap Eg of 1.42 eV calculate the intrinsic
concentration and the intrinsic resistivity at room temperature (take
as 300 K). Where is the Fermi level?

160 220 310 380 400
h
(cm
2
V
-1
s
-1
)
2400 4000 7000 8000 8500
e
(cm
2
V
-1
s
-1
)
10
18
10
17
10
16
10
15
0 Dopant concentration (cm
-3
)
Dopant impurities scatter carriers and reduce the drift mobility
(
e
for electrons and
h
for holes).
218
n
i
= N
c
N
v
( )
1/ 2
exp
E
g
2k
B
T
|
\

|
.
|
( )( )
( )( )
1/2
17 3 18 3
5 1
6 3
1.42eV
4.7 10 cm 7 10 cm exp
2 8.6174 10 eV K 300K
2.146 10 cm
i
n

(
(
( =


(

=
( )
( )( )( )
19 6 3 2 1 1 2 1 1
9 1 1
1.608 10 C 2.146 10 cm 8500cmV s 400cmV s
3.06 10 cm
i e h
en


= +
= +
=
( )
8
9 1 1
1 1
3.27 10 cm
3.06 10 cm

= = =

Soulution:
E
c
E
Fi
= k
B
Tln
N
c
n
i
|
\

|
.
|
( )( )
( )
( )
17 3
5 1
6 3
4.7 10 cm
8.617 10 eVK 300K ln 0.675eV
2.146 10 cm
c Fi
E E

( = =

(

Why the Fermi level is
above the middle band gap
of the intrinsic
semiconductor?
219
220
: Doped semiconductors
from NCTU OCW
221
from NCTU OCW
222
from NCTU OCW
223
from NCTU OCW
P- & N-type Dopants in Semiconductors
B C
N
Al Si P
Ga Ge As
In Sn Sb
Zn
Cd
Hg
S
Se
Te
IIB IIIA IVA
VA VIA
5 6 7
13 14 15 16
30 31 32 33 34
48 49 50 51 52
80
Mg
12
Be
4
P-type dopant N-type dopant
Si: B, In P, As
GaAs: Be, Mg, Zn, C S, Si
Si is the most popular n-type
dopants for III-V compound
semiconductors.
Be, Zn and C are used for p-
type dopants for III-V
semiconductors.



224
FREE CARRIERS IN DOPED SEMICONDUCTORS
If electron (hole) concentration is measured as a
function of temperature in a doped
semiconductor, one observes three regimes:

Freezeout: Temperature is too small to ionize
the donors (acceptors), i.e.,
k
B
T < E
C
E
D
(k
B
T< E
A
E
V
).

Saturation: Most of the donors (acceptors) are
ionzed.

Intrinsic: Temperature is so high that n
i
>
doping concentration.
225
226
Fermi level in extrinsic semiconductor
In a doped semiconductor, the Fermi level will lie closer to one of
the band edges, and the electron and hole densities will adjust
accordingly.
Extrinsic semiconductor (e.g. n-type): n =N
D
, but number of holes
decreases, as np =n
i
2
(constant!) (lightly doped only!)
E
E
C

E
V

g
C
(E)
g
V
(E)
0 1
E
f(E)
1 - f(E)
E
F


n
E
n(E)
p(E)
E
C

E
V

p

227
Notes on degenerate and non-degenerate
semiconductors
A semiconductor is said to be 'non-degenerate' if only a small number of donor and/or acceptor atoms have
been introduced into it, such that the concentration of these impurity atoms are small in comparison to that
of the host atoms. In an n-type non-degenerate semiconductor, the small number of donor atoms are
spaced far apart from each other, such that there is no interaction among their donor electrons. In a p-type
non-degenerate semiconductor, the small number of acceptor atoms are also far enough from each other to
prevent interaction among the acceptor holes. The product of the electron and hole density of a non-
degenerate semiconductor is always equal to the square of its intrinsic carrier density, whether the
semiconductor is intrinsic or extrinsic.

A 'degenerate' semiconductor, on the other hand, is one that has been doped to such high levels that the
dopant atoms are an appreciable fraction of the host atoms. In a degenerate semiconductor, the donor (or
acceptor) atoms become close enough to each other to allow their donor electrons (or acceptor holes) to
interact.

In an n-type degenerate semiconductor, the single discrete donor energy level will split into a band of
energies as the donor electrons begin to interact. As donor impurity concentration is increased, this donor
energy band widens, and may reach a point that it overlaps the bottom of the conduction band. This
overlap occurs when the donor concentration becomes comparable with the effective density of states,
Nc. When the concentration of electrons in the conduction band exceeds Nc, then the Fermi level will lie
within the conduction band.

The same is true for p-type degenerate semiconductors - an increase in the acceptor atom concentration
will result in the widening of the acceptor energy band to the point that it may overlap with the top of the
valence band. When the concentration of holes in the valence band exceeds the effective density of states
Nv, then the Fermi level will lie within the valence band.

The overlapping of the donor band with the conduction band in an n-type degenerate semiconductor will
make it behave more like a conductor than a semiconductor. Likewise, a p-type degenerate semiconductor
whose acceptor energy band overlaps with the valence band will behave more like a conductor than a
semiconductor.
228
Modulation-doped QW: self-consistent solution
Modulation doping: dopants introduced to
barrier regions; liberated free carriers
migrate to well region (less scattering)
The illustration is for n-type doping only;
for generality, consider both types
Ref: S L Chuang
e/h envelope fns within
single-band approx.
heavy or light
or SO band holes
e
229
The total potential profiles for e and h
( ) ( ) | | ( )
e
e bi H
V z V z e Fz V z = + +
( ) ( ) | | ( )
h
h bi H
V z V z e Fz V z = + +
( ) | | ( )
H
V z e z =
Hartree potential
built-in potentials
External electric field
(z) is the electrostatic potential
230
Hartree potential
Start with Gauss law:
QW
Charge distribution is given by:
Free carriers
concentrations
ionized donor acceptor
concentrations
231
Free carrier (e/h) concentrations
We use:
Finally, the Fermi level is determined
from the charge neutrality condition:
No external injection of carriers:
F
c
=F
v
=E
F

Subband
surface e/h
concentrations
232
Self-consistent calculation flow chart
Start with a (guess)
Hartree potential
Solve EMA equations
for e/h envelope fns
and subband energies
Generate the e/h
concentrations
n(z)/p(z) and solve
Poissons equation
Potentials converged ?
End
Yes
No
233
Modulation doped heterojunctions (2DEG)
Very similar to modulation doped-QW, but w/o 2nd top barrier region
Modulation doping again separates charge carriers from ions
This reduces the ionized impurity scattering, leading to very high mobility
A 2D electron gas (2DEG) is formed ; backbone of the HEMTs
Ref: Yu-Cardona
234
Optical Transition Momentum
Matrix Element
The optical transition matrix elements of
momentum for transitions between the
valence hole subbands and the
conduction electron subbands are given
by
235
z y x i p P
v c
v c
n i n
n n
i
, , , |

| = > =<
where, is the momentum operator, and
are the real electron and hole wave functions,
respectively.

p
i

n
c

n
v
Example: explicit 6 band k.p
236
*
,
6
,
5
,
4
,
3
,
2
,
1
, 0
)
3 3
1
2 6
1
6 2
1
(
| |
m n m n m n m n m n m n
m
m n
n x n
n n
x
c v v v v v v
v c
v c
g a
i
a a
i
a a
i
a P
p P
+ + + + =
> =<

v c
n n
i
P
P p
P
i
a a a
i
a g
z
n
c
n
v
n
c
z
n
v
m
n
v
m n
v
m n
v
m n
v
m n
c
m
=< >
=

+ + +
| |
( )
, , , , ,
*
0
2 3 5 6
2
6
2
6
1
3 3
*
,
6
,
5
,
4
,
3
,
2
,
1
, 0
)
3
1
3 2
1
6 6
1
2
(
| |
m n m n m n m n m n m n
m
m n
n y n
n n
y
c v v v v v v
v c
v c
g a a
i
a a
i
a a
i
P
p P
+ + =
> =<

Usually, squared optical transition elements

can be written as
237
2
0
2( )
, , ,
c v
n n
i
i
P
Q i x y z
m
= =
For TE mode
( )/ 2,
TE x y
Q Q Q = +
For TM mode
,
TM z
Q Q =
Squared optical transition matrix elements of
10/15 nm GaAs/Al
0.2
Ga
0.8
As QW
-2 -1 0 1 2
0
2
4
6
8
10
12
14
16
18
20
6 band
[100] <-- k (2/L) -->[110]
Q
_
T
E

(
e
V
)
E1-HH1
E1-LH1
E1-HH2
E1-HH3
-2 -1 0 1 2
0
2
4
6
8
10
12
14
16
18
20
22
24
26
6 band
[100] <-- k (2/L) -->[110]
Q
_
T
M

(
e
V
)
E1-HH1
E1-LH1
E1-HH2
E1-HH3
Optical transition rule
239
= 0

N is the energy level index. No HH contribution to TM mode
transition.


One can see that E1-HH1 and E1-LH1 optical transitions
dominate at k=0 point in the Figures on page 238. E1-HH1 is
zero for TM transition.
The optical gain can be calculated by



where, is the quasi-Fermi levels
separation and dependent on carrier density.
E
fc
and E
fv
are the electron and hole quasi-
Fermi level in the conduction and valence
band, respectively. k
B
is the Boltzmann
constant, T is the temperature, n is the
refractive index, c is the light velocity.

) (
2 2
3 2 2
exp 1 ) ( E
sp
R
E n
c
T
B
k
F E
E g

(

|
|
.
|

\
|
=
v
f
c
f
E E F =
Spontaneous emission rate and optical gain
The spontaneous emission rate can be
given by
241

+
=
v c
y x
eh
v c
n n
sp
n n
dk dk
E E
f f
l
P
c m
E ne
E R
v c
,
) / ( ) (
/ 1
4
| |
) (
2 2 2
2
3 2
0
2
0
2

The radiative current density J rad can be calculated

from the spontaneous emission spectrum using
J el R E dE
rad sp
=

( )
The radiative current density provides an estimate of the
injected current density required to achieve a gain carrier
density. For an ideal laser with no nonradiative recombination
processes and a unity injection efficiency, the radiative current
density is equivalent to the injected current density.
Band lineup of strained Ge-
Ge
0.679
Si
0.1
Sn
0.221
QW
0 50 100 150 200 250
0.2
0.3
0.4
0.5
0.6
0.7
Ge
0.679
Si
0.1
Sn
0.221
Ge
0.679
Si
0.1
Sn
0.221
Ge
Strain=2.85%
LH

L
E

(
m
e
V
)
Z ()
well width and barrier
width of 80 and 200

a tensile strain 2.85%
in the Ge QW
Squared optical transition matrix element of
strained Ge-Ge
0.679
Si
0.1
Sn
0.221
QW
243
-6 -4 -2 0 2 4 6
0
5000
10000
15000
20000
25000
30000
E1-LH1
E1-HH1
E1-LH2
Q
_
T
M

(
m
e
V
)
k (2/L)
-6 -4 -2 0 2 4 6
-1000
0
1000
2000
3000
4000
5000
6000
7000
8000
9000
10000
11000
12000
13000
14000
E1-LH1
E1-HH1
E1-LH2
Q
_
T
E

(
m
e
V
)
k (2/L)
TM mode optical gain of
Ge/Ge0.679Si0.1Sn0.221 QW
244
250 300 350 400
0
500
1000
1500
n=8x10
18
cm
-3
n=6x10
18
cm
-3
n=4x10
18
cm
-3
n=2x10
18
cm
-3


Ge/Ge
0.679
Si
0.1
Sn
0.221
Strain=2.85%
T
M

M
o
d
e

G
a
i
n

(
c
m
-
1
)
E (meV)
Note: Injection carrier
leakage into L valley is
included in the calculation

J
rad
=23.7 A/cm
2
J
rad
=15.6 A/cm
2
J
rad
= 8.2A/cm
2
-
245
200 300 400 500 600
-200000
0
200000
400000
600000
800000
1000000
1200000
1400000
1600000
1800000
2000000
2200000
2400000
2600000
S
p
o
n
t
a
n
e
n
o
u
s

e
m
i
s
s
i
o
n

r
a
t
e
E (meV)
n=2
n=4
n=6
n=8
TM mode spontaneous emission rate of
Ge/Ge0.679Si0.1Sn0.221 QW