Band structures

1. k·p theory
2. Kohn-Luttinger theory
3. Effective bond-orbital model (EBOM)
4. Band structures of superlattices
5. Transfer matrix method
6. Quantum dot electronic states

HW assignment: Ch. 7, Problem 12.

k·p theory
Full zone k·p theory
 Meaning of the effective mass
• Bare electron mass m0
• Effective mass
(1 / meff )ij = 1 / m0 (δ ij ± 2 pi p j /( Eg m0 ))

Isotropic cases

m0
( m c , v ) eff =
• For electrons in conduction band + 2 < c | p |v >2
1±
• For electrons in valence band – m0Eg
• Effective mass can be measured
by cycltron resonance experiment
 Band with degenerated states

• Isolated atom Si 3s 2 3 p 2
• Semiconductor 3sp 3
• In the presence of spin – orbital interaction only the total angular
• Momentum,i.e. the sum of the orbital and spin angular momentum,
• is a conserved quantity.

p2 h
[H = +V0(r) + 2 2 σ ⋅∇V(r)× p]ψb (k, r) = Eb (k)ψb (k, r)
2m0 4m0c
p2 h h
{ + V (r ) + k ⋅p + 2 2
[∇ V ( r ) × ( p + k )] ⋅ σ }u b ( k , r ) =
2 m0 m0 4 m0 c
( E b ( k ) − h 2 k 2 / 2 m 0 )u b ( k , r ) Time reversal symmetry
 Valence bands with spin-orbit interaction

• J=3/2
↑ 
| 3 / 2 , ± 3 / 2 >= | m L = ± 1,   > J S
↓ 

1 ↑  ↓  L
| 3 / 2,±1 / 2 >= [ 2 | mL = 0,   > + | mL = ±1,   >]
3 ↓  ↑ 

• J=1/2

1 ↑  ↓ 
| 1 / 2,±1 / 2 >= [− | mL = 0,   > + 2 | mL = ±1,   >]
3 ↓  ↑ 
S
Kane’s model
Luttinger-Kohn’s model
Ehh
Elh
Eso
 Degenerate Valence Bands
Semi ∆ ( eV )
Si 0 . 044
• Quantum well
Ge 0 . 29
GaAs 0 . 35
Multi-subbands InAs 0 . 41
InSb 0 . 82
• For valence band InP 0 . 14
GaP 0 . 094
Bulk −h 2 2
h 2
Ehh(kz ) = (γ1 − 2γ 2 )kz2 = kz
2m0 z
2mhh hh
lh
− h2 h2 2
∆ Elh(kz ) =
2m0
(γ1 + 2γ 2 )kz =
2
z
2mlh
kz

h2 ∂ 1 ∂
[ + V ( z )]ς m ( z ) = E ς m ( z ) ; m = hh , lh
2 ∂z m m ∂z
z
 Effective bond-orbital Model
[Y.C.Chang, PRB 37, 8215 (1988)]

v
H α ,α ' ( k ) = E p δ α ,α ' +

{E [( ) ]
τ α τ α + E xx − E xy τ α2 + E zz (1 − τ α2 ) δ α ,α
v v
∑τ e ik ⋅τ
xy ' '

2
3

4
1
as A, B, C.
Tayler expansion up to k2
Band structures obtained with
EBOM versus k.p method
Band structures of superlattices
 Envelope Function Approximation
(Single electron picture)
• Quantum wells
i (kx x+ky y) z
ψ (r) = ς n (z)e ub (k ≈ 0, r)

• Quantum wires
ψ (r) =ςn(x)ς(y)eik zub(k ≈ 0, r)
z z

• Quantum dots

ψ(r) =ςn (x)ςm(y)ς p (z)ub (k ≈ 0, r)

z
ς n , m ,l ( x, y , z )
Local orbital basis
Superlattice bands obtained with EBOM
 Self assembled quantum dots

Incident light
InAs

Wetting layer

Area density
GaAs
Infrared detector 11 2
Lattice mismatch 7% Laser 10 / cm
 Physical effects in QD
Quantum confinement (size effect)
Selection rule (light polarization)
Discrete energy levels (0-d density of states)

Strong Coulomb interaction (Coulomb blockade)

Strong electron correlation (many-body effect)

Artificial atom
 PL of InAs/GaAs self-assembled QDs

Stranski-Krastanov growth
Intensity (arbitrary units)

2.5 ML continuous
1.74 ML+∆t+0.76 ML
InAs
T = 5.4K
2
23 meV
Iexc = 5W/cm
λexc = 514.5nm

950 1000 1050 1100 1150 1200 1250 GaAs

Wavelength (nm)

Z. Chen and A. Madhukar (USC)

量子井紅外線偵測器(QWIP)

http://qwip.jpl.nasa.gov/tutorial.html
紅外線偵測器 (Infrared detector)
量子井紅外線偵測器 (QWIP)

http://qwip.jpl.nasa.gov/tutorial.html
 Schematics of QDIP test structures
[Z. Chen and A. Madhukar (USC)]
n+ GaAs contact layer
Doping: Balance between PC & Dark Current
GaAs
n-i(MQD)-n
n-n(MQD)-n IR Light
e-
Bias:
5 layers of
PIG 3ML InAs QDs:
GaAs (2ML + ∆t + 1ML) n+ GaAs contact layer

n+ GaAs contact layer

with 150ML GaAs/AlGaAs spacers GaAs
SI GaAs substrate

Al.33Ga.77As

GaAs
n+ GaAs contact layer
n+ GaAs n+ GaAs
SI GaAs substrate
No bias
 Photovoltaic Effect
0.018

0.016
GaAs Bias=0V
0.014 77K
Photocurrent (nA)
0.012

0.010

0.008

0.006

0.004

0.002

0.000
3 4 5 6 7 8 9 10
Wavelength (µm)

• Photovoltaic Effect is due to asymmetric potential of QDs

• Potential for normal-incidence photovoltaic MIR Photodetector
Optical
TEMand Structural Characterization
GaAs of QDIPs
TEM AlGaAs

Energies of transitions
(from PL/PLE data):
65meV, 89meV
139meV, 195meV
50nm 50nm

1.161µm
1.170µm PLE 1.205eV 1.131eV
36meV 1.066eV
25meV

Log of Intensity (a.u.)

AlGaAs GaAs
PL Intensity (a.u.)

1.261eV
1.155eV

8500A excitation
~50W/cm2, 78K HP PL
T=78K

9000 10000 11000 12000 9000 10000 11000 12000 13000

Wavelength (? Wavelength (?
 Microscopic modeling
[S. Sun,Y. C. Chang, PRB 62, 13631 (2000)]

σv’ y (0,1,0) σv

x (0,0,1)
 Valence force field (VFF) Model

1 3
(
V = ∑ α ij d ij − d 0,ij )
2
2 2
d 02,ij
4 ij 4

( )
1 3 v v
+ ∑ ∑ βijk d ij ⋅ d ik + d 0,ij d 0,ik 3
2
d 0,ij d 0,ik 2
4 i j≠k 4
3
i labels atom positions di3 di2
j , k label nearest-neighbors of i
dij = bond length joining sites i and j
i
d0,ij is the corresponding equilibrium length
αij= bond stretching constants di4 di1
d ijk= bond bending constants 4
2
We take dijk = dijdik
1
 Effective bond-orbital Model
[Y.C.Chang, PRB 37, 8215 (1988)]
v
H α ,α ' ( k ) = E p δ α ,α ' +

{ [( E ) ]
− E xy τ α2 + E zz (1 − τ α2 ) δ α ,α
v v
∑τ e ik ⋅τ E xy τ α τ α ' + xx

S tr a in H a m ilto n ia n

 − ∆VH + D 1 3d e xy 
3d e xz
 
H st =  3d e xy − ∆VH + D 2 3d e yz 
 
 3d e xz 3d e yz − ∆VH + D 3  2
3
e ij = (ε ij + ε ji )/2
∆ V H = (a 1 + a 2 )(ε x x + ε y y + ε z z )
D 1 = b (2 ε x x -ε y y -ε z z ) i
D 2 = b (2 ε y y -ε x x -ε z z )
D 3 = b (2 ε z z -ε x x -ε y y ) 4
a 1 , a 2 , b , d = d e fo rm a tio n p o te n tia ls.
1
 Strain Potential
Along Line A and B of Dot 1
• Fig.(a):
strain potential

strain potentail (ev)

0.3

along line A 0.15

• Fig.(b): 0

strain potential -0.15

along line B z -0.3

-0.45
-120 -60 0 60 120
Vss y (a) x (A)
h b’
Vxx x
A oB 0.3
Vyy

strain potential (ev)

Vzz 0.15

• Band offset: 0

-0.15
CB: 0.833eV
-0.3
VB: 0.260eV -0.45
-120 -60 0 60 120
(b) y (A)
 Strain Distribution Along [001]
of Dot 1 and Dot 2

• Hydrostatic Strain :
Dot 1: 12
Dot 2:
6
• Biaxial Strain:

strain (%)
Dot 1: 0
Dot 2:
-6
• [001] is growth
direction -12

• Dot 1: 0-62.5 A -18

Dot 2: 0-50A -30 0 30 60 90
z (A)
 Ground Transition Energy Varying With
Dot Height (comparing to Experiment)

Dot base length 200Å

1.24
1.20 Theory
Theoty
Energy (eV)

Experiment
1.16
1.12
1.08
1.04
20 40 60 80 100
Island height (A)
 PL/PLE Characterization: Electronic Structure

InAs WL
Intensity (arb. units) InA s/G aA s Q Ds
PL 3M L PIG
T=7K
IEXC ~5000W /cm
2 GaAs QD GaAs
E EXC =2.41eV

~310+50meV
Ec WL
Log of Intensity (arb. units)

strongest transitions Ee
PLE E3
50meV
E DET =1.062eV E2
59meV
E1
weaker transitions

1.52eV

1.45eV
+LO phonon transition

1.062eV

1.229eV
1.121eV
1.197eV
1.147eV
0.95 1.00 1.05 1.10
Energy (eV)
1.15 1.20 1.25 1.30
?
Ground state at 1.062eV H 1,2 26meV
Excited states: H 3 32meV
WL
Eh H4
Strongest at 1.147eV and 1.229eV Ev
Weaker at 1.121eV and 1.197eV ~150+50meV
 Intra-band Transitions

WL ~310+50meV ~310+50meV
0.4 Ec Ee Ec
Normal incidence 162 meV WL
Ee
Bias: -0.5 V 7.62µm E3
Photocurrent (nA)

0.3 @77K 50meV E5

E E4
184 meV 59meV 2
E1 E3
6.7µm

1.45eV
0.2
E2

1.121eV
1.197eV
1.229eV
1.062eV
1.147eV
E1

162meV
110meV

184meV
0.1 110 meV
11.3µm
26meV H 1,2
32meV H
H
3
0.0 4
2500 2000 1500 1000 Ev Eh
WL
~150+50meV
-1
Wavenumber (cm )

A. Madhkar (USC)
 Intra-band Transitions
Table 4 Inter-sub band transition matrix elements of ground electron state to upper three
v 2
electron states, φ 1,c r φ i ,c . B=200A, h=80A.

Symmetry state i x y z

A1 #2 (0.111) 0 0 0.2
#3 (0.123) 0 0 57
#4 (0.197) 0 0 201

A2 #2 (0.106) 0 0 28.5
#3 (0.114) 0 0 0

B1,B2 #2 (0.109) 0 0 15
#3 (0.138) 0 0 42
#4 (0.201) 0 0 14

A1-B1n #1 (0.062) 446 446 0

#2 (0.162) 0.2 0.2 0
#3 (0.218) 0.4 0.4 0
#2(0.049) 536 536 0
B1-A1n #3(0.061) 659 659 0
#4(0.135) 376 376 0
#5(0.161) 10.2 10.2 0
 Transfer-matrix approach
• Energy and wave functions computed using a stabilized
transfer matrix technique by dividing the system into
many slices along growth direction.
• Envelope function approximation with energy-dependent
effective mass is used.
• Effective-mass Hamiltonian in k-sapce:
[(kx2+ky2 )/mt(E)+∂z2/ml(E)-E]F(k) +
Σk’[V(k,k’)+Vimp(k,k’)]F(k’)=0
is solved via plane-wave expansion in each slice.
• 14-band k·p effects included perturbatively in optical
matrix elements calculation
• Dopant effects incorporated as screened Coulomb
potential
• The technique applies to quantum wells and quantum
dots (or any 2D periodic nanostructures)
 Charge densities of low-lying states in lens-shaped QD

s-like px/py like

d-like pz like