9.optical Prop PDF

1
Optical Properties of Semiconductors
Prof.P. Ravindran,
Department of Physics, Central University of Tamil
Nadu, India
http://folk.uio.no/ravi/semi2013
P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

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Light – Matter Interaction
Response to external electric field E
Polarizability:
Linear approximation: susceptibility c

conductivity s
dielectric tensor 
Fourier transform:

3
Optical absorption in Semiconductors
We want to develop a set of equations to describe the absorption of a photon in

semiconductor material.
The electromagnetic field is a quantized system (with a set of modes, each of
which is a harmonic oscillator).
In absorption, a photon is absorbed by the crystal and the energy of the
electromagnetic field is transferred to the crystal.
The initial state in the region of interest in the crystal is Ei,while the final state is
Ef.

4
What are the assumptions and approximations we must

consider?
The electromagnetic field is perturbed by the electronic crystal.
If the wavelength associated with a mono-energetic field is larger than the

perturbing charge (like in an atom or quantum dot), then we can make the dipole
approximation and assume there is no position dependence to the field (and solve
just using the time-dependent field E(t)=E0sin( t)).
Otherwise, we assume, Bloch waves.
We can assume the intensity of the field is large,so that changes in the photon
number in each mode is small. Called semiclassical approximation (which we
will make most of the time).
This means we neglect the action of the charge back on to the field (back
action).

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Fermi’s Golden Rule
In order to determine the probability or amplitude of the absorption we must find
the overlap of the initial and final wavefunctions.
Instead of single initial and final states in single-particle picture, we

have in principle a large density of final states - (k)
The probability of absorption or emission will depend on the overlap

and energy difference of the initial and final state, and the density of
these states.

In quantum structures case 6
Choice of the wavefunctions for the initial and final states

Two different kinds of possibilities in quantum structure
Transitions between the valence and conduction bands
Transitions between the quantum-confined states within a given band,
so-called "intersubband“ transitions
E
E2 QW Barrier
C.B Barrier
E1
E2
e1-e2 ISBT
Probe
E1
Emission
Pump
Eg LHx HHx Eg
HH1
K||
HH1 LH1
V.B
LH1 Resonant optical transition
7
Light Scattering: Interband transition
band structure
ck
Energy

EF
 intraband transition
interband transition
E
S vk
wave vector

8
Linear optical parameters
Complex dielectric tensor:
Kramers-Kronig relations
Optical conductivity:
Complex refractive index:
Reflectivity:
Absorption coefficient:
Loss function:

9
Intraband Contributions: Metals
Dielectric Tensor: Drude-like terms
Optical conductivity:
Plasma frequency:

10
Optical Sum rules

Form of wavefunctions for "non-excitonic“ quantum 11
well absorption (quantum well)
 Start by neglecting any excitonic effects (and other Coulomb

effects – many particle effects)
 Treat the initial state as being some electron state

corresponding to an electron in the valence band or some
lower subband
 Treat the final state as an electron in the conduction band or a

higher subband
The absorption process is an interaction between the matter and
the electromagnetic field.

General aspects
Optical absorption and luminescence occur by transition of

electrons and holes between electronic states (bands, tail
states, gap states). If electron-phonon coupling is strong
enough self-trapping occurs.
Choose valence band wavefunction as initial state.

Conduction band wavefunction as the final state.

Optical Absorption
 Absorption coefficient α is defined by I(z) = Io exp {- α z}
where I(z) is the flux density if incident light is Io, z is the
distance measured from the incident surface. Hence
α = - (1/I(z)) dI(z)/dz

Tauc law (Tauc plot, A region)
The absorption coefficient, α, due to interband transition near
the band-gap is well described:
αħω = B (ħ ω – Eg)2
ħω is photon energy, Eg is optical gap.
This Tauc plot defines the optical gap in semiconductors.

15
Urbach Tail in Absorption

Urbach tail (B region)
The absorption coefficient at the photon energy below the

optical gap (tail absorption) depends exponentially on the
photon energy:
α(ħ ω) ~ exp (ħ ω/Eu)
where Eu is called Urbach energy.
In addition, optical absorption by defects also appears at energy lower
than optical gap (C region). Likewise α is written as another
exponential function of photon energy:
α(ħω) ~ exp (ħω/Ed),
Ed belongs to the width of the defect states. C region is rather sensitive to
the structural properties of materials.

Photoluminescence
 Photoluminescence occurs as a result of the transition of electrons and

holes from excited states to ground state.
 After interband excitation, electrons (holes) relax to the bottom (top) of
the conduction (valence) band by emitting phonons much more quickly
than the radiative transition.
 In the case of crystalline semiconductors (without defects, there is no

localized state) photoluminescence occurs by transition between the
bottom of the conduction band and the top of the valence band. k
selection rule must be satisfied: kphoton = ki – kf . (kphoton, ki and, kf are
the wave numbers of photons, electron of initial and final states.

Direct/indirect transition
Since kphoton is much smaller than ki and kf, we can rewrite the selection
rule:
k i = k f.
The semiconductors satisfying this condition is called direct-gap
semiconductors. c-Si is not satisfying k-selection rule (indirect-gap
semiconductor). Transition is allowed by either absorption of phonons or
their emission.

Microscopic Theory of Linear Optical Properties of Semiconductors19

20

21

22

23

24

25
Semic-classical Theory of Interband Transitions

Optical Transitions 26

27
Optical Properties

Beer – Lambert Law 28

29
Absorption in Semiconductors : processes

Absorption in semiconductors: processes cont. 30

31
Optical Properties: Semiconductors & Insulators

32
Optical Properties : Impurities

33
Absorption in semiconductors: band-to-band

Direct band gap and Indirect band gap 34

Indirect Band Gap 35

Interband absorption above the band gap 36

37
Dielectric Function and Critical Points in Ge

38
Comparing Direct and Indirect Bandgap Absorption

Optical absorptions in Si 39

40

RPA Approximation 41

42
One can predict optical properties from

DFT calculations

Silicon –Optical Absorption 43

Joint Density of States 44

45
Band edge absorption in direct gap semiconductors

External Electric and Magnetic Field Effects 46

Radiative and Non-radiative Recombination 47

48
Feasible Recombination Processes

49
Interband absorption

Interband absorption …. 50

51
Direct versus indirect absorption

52
Silicon band structure

Summary of Indirect optical transitions 53

Phonon Assisted Optical Transition 54

Excitonic Effect : Two particle (e-h) interaction 55

56
Absorption via Excitons

57
Electron-Hole interaction: Excitons

Experimental Absorption Edges with exciton 58

Exciton Effect above the bandgap 59

Plasma reflectivity : metals 60

Drude Model 61

62
Interband transitions in metals

63
Noble Metals : Copper

Band structure and DOS in Copper 64

Doped Semiconductors 65

66
Optical transitions in semiconductors: Impurities

67
Donor absorption in n-type silicon

Optical Anisotropy 68

69
Symmetry of Dielectric Tensor
triclinic
monoclinic (a,b=90°) orthorhombic
tetragonal, hexagonal cubic

70
Convergence : Al
175 12.8
165k
286k
12.7
p
150 560k
12.6
12.5
1240k 12.4
Interband Im 
125 2456k 12.3

3645k 12.2
4735k 12.1
100 12.0
0 1000 2000 3000 4000 5000
k-points in IBZ
75
50
25
0
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
Energy [eV]

71
Sumrules : Al
5
165 k-points
4 4735 k-points
Experiment
Neff [electrons]
0
0 10 20 30 40 50 60 70 80 90 100
Energy [eV]

72
Loss Function
120
100
Loss function
80
intraband
60
40 total
Example: Al
20 interband
0
0 5 10 15 20
Energy [eV]

73
Sum Rules.

Optical Properties of Metals. 74

75
Optical Properties of Metals: Al and Pd

76
Optical Properties of Metals: Cu and Cd

77
Joint Density of States (JDOS)

78
Dielectric Function (Real and Imaginary parts)

Comparison of theory vs. Experiment: ε2(ω) for Ge
79

Absorption Coefficient : α(ε)
80

81
Index of Refraction: n(ω)

Optical Properties: Reflectance & Dielectric Function : Si 82

Optical Properties: Reflectance & Dielectric Function : GaAs 83

84
Sensitivity of Reflectivity to Surface Contamination

85
Crystalline vs. Amorphous (Exp & Theory)

86
Origin of strong change in absorption

87
Band structure of Au: relativistic effects

88
DOS and Joint DOS for Au: relativistic effect

Dielectric function for Au: relativistic effect 89

90
Optical Spectra : Impact on Solar Cells

91
Optical Spectra : Impact on Solar Cells

92
Current Developments
Kohn-Sham theory
Gradient Corrections (GGA) non-local effects

LDA + U correlation effects
Exact Exchange (EXX) band gap problem
Generalized Kohn-Sham theory
Self-interaction correction (SIC)

Non-local exchange / screened exchange
Time dependent DFT response to

time-dependet perturbation
Many-body perturbation theory
GW + Bethe-Salpeter equation band gap problem

excitonic effects

Theory of Optical Properties 93

94

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1

Optical Properties of Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Linear approximation: susceptibility c

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

We want to develop a set of equations to describe the absorption of a photon in

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

What are the assumptions and approximations we must

If the wavelength associated with a mono-energetic field is larger than the

Otherwise, we assume, Bloch waves.

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Instead of single initial and final states in single-particle picture, we

The probability of absorption or emission will depend on the overlap

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Choice of the wavefunctions for the initial and final states

Light Scattering: Interband transition

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Complex refractive index:

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Dielectric Tensor: Drude-like terms

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Optical Sum rules

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

 Start by neglecting any excitonic effects (and other Coulomb

 Treat the initial state as being some electron state

 Treat the final state as an electron in the conduction band or a

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Optical absorption and luminescence occur by transition of

Choose valence band wavefunction as initial state.

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

The absorption coefficient at the photon energy below the

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

 Photoluminescence occurs as a result of the transition of electrons and

 In the case of crystalline semiconductors (without defects, there is no

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

Semic-classical Theory of Interband Transitions

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors

P.Ravindran, PHY02E – Semiconductor Physics, Autum 2013 17 December : Introduction to Semiconductors