Aps 07

Introduction Model Results Conclusions
Non-equilibrium Greens function modelling of quantum well solar cells

U. Aeberhard R.H. Morf
Condensed Matter Theory Paul Scherrer Institute CH-5232 Villigen PSI Switzerland
03/08/07 APS March Meeting
U.Aeberhard
NEGF modelling of QWSC
Outline
Introduction
Microscopic model
Results
Conclusions
U.Aeberhard
p-i-n QW photodiode
L E electrons z holes
R V bias
Generation and recombination 1. Photogeneration of electron-hole pairs between connement levels 5. Radiative recombination 6. Nonradiative recombination (Auger-/trap)
Transport 2. Resonant and nonresonant tunneling 3. Thermal escape from quantum wells and sweep out by built in electric eld 4. Relaxation by inelastic phonon scattering
U.Aeberhard
p-i-n QW photodiode
1
R V bias
U.Aeberhard
p-i-n QW photodiode
1
R V bias
U.Aeberhard
p-i-n QW photodiode
3
2
1
R V bias
U.Aeberhard
p-i-n QW photodiode
3
2
1
R V bias
U.Aeberhard
p-i-n QW photodiode
3
2
1
R V bias
U.Aeberhard
p-i-n QW photodiode
3 2 4
1
5 6
R V bias
U.Aeberhard
p-i-n QW photodiode
3 2 4
1
5 6
R V bias
Why study QWSC? + multi-gap photovoltaic device + tunable absorption edge optimized absorption potential photocurrent and overall efciency enhancement (K.Barnham & G.Duggan, JAP 67, 3490 (1990); Barnham et al., Physica E 14, 27 (2002))
U.Aeberhard
QWSC model requirements

Main goal of QWSC modelling: understand IV-characteristics
I
Existing models:
Generation: absorption coefcient from wave function for conned states (QW) and bulk (above QW) Carrier escape : thermoionic emission, tunneling calculations, escape lifetime models Transport: macroscopic models (drift-diffusion)
U.Aeberhard NEGF modelling of QWSC

I
MPP
Isc
Voc Existing models:

I
MPP
Isc

I
MPP
Isc
To go beyond: consistent description of

open systems (contacts) out of equilibrium (bias, illumination) optical properties (interband transitions) quantum transport (tunneling) interaction effects (scattering)
Non-equilibrium Greens function formalism in tight-binding basis
U.Aeberhard
To go beyond: consistent description of

open systems (contacts) out of equilibrium (bias, illumination) optical properties (interband transitions) quantum transport (tunneling) interaction effects (scattering)
Non-equilibrium Greens function formalism in tight-binding basis
U.Aeberhard
Hamiltonian
Total Hamiltonian for p-i-n QWSC (radiative limit) H = H0 + Hint , Hint = Hep + He
H0 : kinetic energy, bandstructure effects, Hartree potential ballistic transport Hep : electron-phonon interaction
harmonic approximation acoustic (elastic) polar optical (inelastic)
relaxation He : interaction of light with matter

dipole aproximation single mode monochromatic photons minimal coupling
generation, radiative recombination

Steady-state equations for NEGF

Steady-state equations for NEGF (t t E) GR = G h` i1 R 1 G0 R RB , R B A =G + G ,
R G0 = [(E + i) H0 ]1 ,
GA = (GR ) .
Self energies B : boundary self energy open boundary conditions, effects of extended
: interaction self energies from perturbation theory (self-consistent Born approximation) =

and highly doped leads, injection from reservoirs +
U.Aeberhard
Self-consistent calculation of NEGF
L,R
R,B
Dysons equation
GR
Keldysh equation
self-energy equations
, R
no converged?
yes
n, p, J
U.Aeberhard
Self-consistent calculation of NEGF
converged? no
R,B L,R
yes
Output
Dysons equation
GR
Keldysh equation
G
Poissons equation
self-energy equations
, R
no converged? yes
n, p, J
U.Aeberhard
Local density of states

X
k
LDOS: L (E) =
tr {AL;L (k; E)},
A = i(GR GA )
(spectral function)
0.5
E[eV]
-0.5
-1
1e+25
2e+25
3e+25
4e+25
5e+25
6e+25
7e+25
8e+25
9e+25
LDOS [m-3eV-1]
25 monolayer QW ( = 5.65 Vbias = 0.01V , = 0.8 eV A),

Photocurrent response
0.0003
9e+25
8e+25
0.00025
7e+25
0.0002
6e+25
LDOS [m ]
Jphot/Fphot
5e+25
0.00015
4e+25
0.0001
3e+25
2e+25
5e05
1e+25
0 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5
0
1 0.5 0 0.5 1
Ephot [eV]
E [eV]
optical transitions resonances in photocurrent response
U.Aeberhard
0.0003
9e+25
8e+25
0.00025
7e+25
0.0002
6e+25
LDOS [m ]
Jphot/Fphot
1 5e+25
0.00015
4e+25
0.0001
3e+25
2e+25
5e05
1e+25
0 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5
0
1 0.5 0 0.5 1
Ephot [eV]
E [eV]
U.Aeberhard
0.0003 2
9e+25
8e+25
0.00025
7e+25
0.0002
6e+25
LDOS [m ]
Jphot/Fphot
1 5e+25
0.00015
4e+25
0.0001
3e+25 2 2e+25
5e05
1e+25
0 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5
0
1 0.5 0 0.5 1
Ephot [eV]
E [eV]
U.Aeberhard
0.0003 2 3 0.00025
9e+25
8e+25
7e+25
0.0002
6e+25
LDOS [m ]
Jphot/Fphot
1 5e+25
0.00015
4e+25
0.0001
3e+25 2 2e+25
5e05
3 1e+25
0 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5
0
1 0.5 0 0.5 1
Ephot [eV]
E [eV]
U.Aeberhard
0.0003 2 3 0.00025
9e+25
8e+25
7e+25
4 0.0002
6e+25
LDOS [m ]
Jphot/Fphot
1 5e+25
0.00015
4e+25
0.0001
3e+25 2 2e+25
5e05
3 1e+25 4
0 0.4 0.5 0.6 0.7 0.8 0.9 1 1.1 1.2 1.3 1.4 1.5
0
1 0.5 0 0.5 1
Ephot [eV]
E [eV]
U.Aeberhard
Current spectrum and IV-characteristics

Z 2e X dE <(>) 2{tr [tL+1;L GL;L+1 (k; E)]} A 2
k
Current:
3000
Jn(p)L =
2000
1000
J [mA/m2 ]
1000
2000
3000
4000
5000 0.7 0.6 0.5 0.4 0.3 0.2 0.1 0
Vbias [V]
60
3000 2000 1000
50
40
2 J [mA/meV]
0
2 J [mA/m]
30
1000 2000
20
10
3000
0
4000
10 0.4
0.6
0.8
1.2 E [eV]
1.4
1.6
1.8
5000
0.7
0.6
0.5
0.4 Vbias [V]
0.3
0.2
0.1
Low bias ( equilibrium): low dark current & small tunneling barrier vs. low level occupation
U.Aeberhard
2500
3000
2000
2000
1000
1500
2 J [mA/meV]
1000
2 J [mA/m]
1000
500
2000
3000
0
4000
500 0.8
1.2
1.4 E [eV]
1.6
1.8
5000
0.7
0.6
0.5
0.4 Vbias [V]
0.3
0.2
0.1
high bias < Voc : increased dark current & thicker barrier overcompensated by higher thermoionic emission
U.Aeberhard
1500
3000
2000 1000 1000 500 0

J [mA/m 2eV] 2 J [mA/m]
1000
2000 500 3000 1000 4000 1500 0.9
1.1
1.2
1.3
1.4 E [eV]
1.5
1.6
1.7
1.8
1.9
5000
0.7
0.6
0.5
0.4 Vbias [V]
0.3
0.2
0.1
high bias > Voc : dark current dominates
U.Aeberhard
Summary & Outlook

Tight-binding NEGF model: Access to non-equilibrium phenomena in quantum conned systems subject to interactions Tool for microscopic investigations of photogeneration and transport processes in illuminated semiconductor quantum-wells Perspectives
Inclusion of nonradiative recombination on a microscopic level: NEGF-picture of Auger and trap recombination required Correct treatment of light attenuation in quantum region More complex bandstructure models for quantitative analysis Multi-quantum-well structures full spectrum Excitonic contributions to generation/recombination processes Inclusion of additional (elastic) scattering mechanisms
U.Aeberhard
References
Multiband NEGF quantum transport

(1) Lake et al., J. Appl. Phys. 81, 7845 (1997), (2) Ogawa et al, Solid State Electronics 44, 1939 (2000), (3) S.-C. Lee and A. Wacker, Physica E 13, 858 (2002)
Open boundary condition for multiband models

(4) Y.-C. Chang and J.N. Schulman, Phys. Rev. B 25, 3975 (1981), (5) T. Ando, Phys. Rev. B 44, 8017 (1991)
Current in interacting systems

(6) Y. Meir and N.S. Wingreen, Phys. Rev. Lett. 68, 2512 (1992),
NEGF-photocurrent
(7) L.E. Henrickson, J. Appl. Phys. 91, 6273 (2002), (8) D. A. Stewart and F. Lonard, Phys. Rev. Lett. 93,107401 (2004), (9) Guo et al., Appl. Phys. Lett. 88, 133111 (2006).
U.Aeberhard

Aps 07

Uploaded by

Document Information

Original Title

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

Aps 07

Uploaded by

Copyright:

Available Formats

Introduction Model Results Conclusions

Non-equilibrium Greens function modelling of quantum well solar cells

03/08/07 APS March Meeting

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

NEGF modelling of QWSC

Introduction Model Results Conclusions

QWSC model requirements

Introduction Model Results Conclusions

QWSC model requirements

Voc Existing models:

Introduction Model Results Conclusions

QWSC model requirements

Voc Existing models:

Introduction Model Results Conclusions

QWSC model requirements

Voc Existing models:

Introduction Model Results Conclusions

QWSC model requirements

To go beyond: consistent description of

Non-equilibrium Greens function formalism in tight-binding basis

NEGF modelling of QWSC

Introduction Model Results Conclusions

QWSC model requirements

To go beyond: consistent description of

Non-equilibrium Greens function formalism in tight-binding basis

NEGF modelling of QWSC

Introduction Model Results Conclusions

relaxation He : interaction of light with matter

generation, radiative recombination

Introduction Model Results Conclusions

Steady-state equations for NEGF

: interaction self energies from perturbation theory (self-consistent Born approximation) =

NEGF modelling of QWSC

Introduction Model Results Conclusions

Self-consistent calculation of NEGF

NEGF modelling of QWSC

Introduction Model Results Conclusions

Self-consistent calculation of NEGF

NEGF modelling of QWSC

Introduction Model Results Conclusions

Local density of states

tr {AL;L (k; E)},

25 monolayer QW ( = 5.65 Vbias = 0.01V , = 0.8 eV A),

Introduction Model Results Conclusions

optical transitions resonances in photocurrent response

NEGF modelling of QWSC