DFT

Electronic excitations in materials for photovoltaics
Self-consistent GW and Bethe-Salpeter equation

Silvana Botti
1 LSI,
Ecole
Polytechnique-CNRS-CEA, Palaiseau, France
2 LPMCN, CNRS-Universite
Lyon 1, France
3 European Theoretical Spectroscopy Facility
CFCAM
September 7, 2012 Journee
Silvana Botti
Electronic excitations & photovoltaics
1 / 37
Outline
Cu-based absorbers for thin-film solar cells
Why do we need to go beyond standard DFT?
Examples of calculations
Stability of the CIGS band gap
Optical spectra of CIGS from Bethe-Salpeter
Engeneering direct gap silicon
Conclusions and perspectives
Silvana Botti
2 / 37
thin-film solar cells
Outline
Silvana Botti
3 / 37
Chalcogenide thin-film solar cell

Devices have to fulfill 2 functions:
Photogeneration of
electron-hole pairs
Separation of charges to
generate a current
Wurth
Elektronik GmbH & Co.
Efficiency = 13 %
Molybdenum back contact

CIGS layer (p-type layer)
CdS layer (n-type layer)
ZnO:Al TCO contact
Silvana Botti
4 / 37

Photogeneration of
electron-hole pairs
generate a current
Wurth
Efficiency = 13 %

ZnO:Al TCO contact
Silvana Botti
4 / 37

Photogeneration of
electron-hole pairs
generate a current
Wurth
Cu(In,Ga)(S,Se)2 (CIGS)
optimal bandgap for high
efficiency
high optical absorption
self-doping with native defects
extraordinary stability under
operating conditions
Silvana Botti
Efficiency = 13 %

ZnO:Al TCO contact
4 / 37

Photogeneration of
electron-hole pairs
generate a current
Wurth
Cu2 ZnSn(S,Se)4 (CZTS)
Efficiency = 13 %
very similar electronic and

optical properties
only abundant and non-toxic

elements
Silvana Botti

ZnO:Al TCO contact
4 / 37
Modeling electronic excitations in complex systems

Objectives
Predict accurate values for
fundamental opto-electronical
properties: gap, absorption
spectra, e-h pairs, . . .
excited states
Simulate real materials:
d-electrons, nanostructured
systems, defects, doping,
interfaces
large unit cells
Cu-based absorbers are not simple sp compounds!
Find a compromise between accuracy and computational effort
Silvana Botti
5 / 37
Modeling electronic excitations in complex systems

Objectives
Predict accurate values for
fundamental opto-electronical
properties: gap, absorption
spectra, e-h pairs, . . .
excited states
Simulate real materials:
d-electrons, nanostructured
systems, defects, doping,
interfaces
large unit cells
Cu-based absorbers are not simple sp compounds!
Find a compromise between accuracy and computational effort
Silvana Botti
5 / 37
Theoretical approaches
Outline
Silvana Botti
6 / 37
State-of-the-art of theory
2000
Standard DFT (LDA,GGAs): severe

underestimation of gaps, often good structural
properties, bad localized (d and f ) states
DFT + model U: corrects localization of d states,
usually better gaps, reliability depends too much
on the system
200
Hybrid functionals: good gaps (unfortunately

precision not systematic), excellent structural
properties, better localized states
20
GW: excellent band structures, excellent localized

states, self-consistent screening, hard to access
to total energies
Silvana Botti
accuracy
computational cost
# atoms
7 / 37
2000

on the system
200

20

to total energies
Silvana Botti
accuracy
computational cost
# atoms
7 / 37
2000

on the system
200

20

to total energies
Silvana Botti
accuracy
computational cost
# atoms
7 / 37
2000

on the system
200

20

to total energies
Silvana Botti
accuracy
computational cost
# atoms
7 / 37
Band structures of kesterite Cu2 ZnSnS4

8
4
2
CBM
Energy (eV)
S3p-(Zn,Sn)s
VBM
antibonding
S3p-Cu3d
-2
-4
-2
-4
bonding
-6
-6
-8
-10
hybrids
self-consistent GW
-12
-10
DFT+U
standard DFT
-14
-16
-8
(Sn,Zn)-S
-14
S 3s
T
-12
-16
N
SB, D. Kammerlander and M.A.L. Marques, APL 98, 241915 (2011)

Silvana Botti
8 / 37
# " !
%#" !
Solution
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In the many-body framework, we know how to solve

these problems:
!
GW for quasi-particle properties
" !
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However, these many-body approaches are

computationally expensive!
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Silvana Botti
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Bethe-Salpeter equation for the inclusion of

electron-hole interaction
9 / 37
Greens function and Hedins equations
G=
G
Hedins equations should be

solved self-consistently
+G
W=v
P=
GG
+ vPW
GG
P = GG
=1
+(
/G)
W
=G
scCOHSEX+G0 W0 , QPscGW
http://www.abinit.org
http://cms.mpi.univie.ac.at/vasp/
http://www.yambo-code.org/
V. Faleev et al., PRL 93, 126406 (2004); Bruneval et al. PRB 74, 045102 (2006)
Silvana Botti
10 / 37
Self-energy and screened interaction

Self-energy: nonlocal, non-Hermitian, frequency dependent operator
It allows to obtain the Greens function G once that G0 is known
x (r1 , r2 ) = iG(r1 , r2 , t, t + )v (r1 , r2 )
Hartree-Fock
(r1 , r2 , t1 t2 ) = iG(r1 , r2 , t1 t2 )W (r1 , r2 , t2 t1 )
GW
W = 1 v : screened potential (much weaker than v !)

Ingredients:
KS Greens function G0 , and RPA dielectric matrix 1
G,G 0 (q, )
L. Hedin, Phys. Rev. 139 (1965)
Silvana Botti
11 / 37
Perturbative GW: best G, best W

Kohn-Sham equation:
H0 (r )KS (r ) + vxc (r )KS (r ) = KS KS (r )
Quasiparticle equation:
Z

H0 (r )QP (r ) + dr 0 r , r 0 , = EQP QP r 0 = EQP QP (r )
Quasiparticle energies 1st order perturbative correction with = iGW :
EQP KS = hKS | vxc |KS i
Basic assumption: QP ' KS
Hybersten&Louie, PRB 34 (1986); Godby, Schluter&Sham,
PRB 37 (1988)
Silvana Botti
12 / 37
Perturbative GW: best G, best W

Kohn-Sham equation:
H0 (r )KS (r ) + vxc (r )KS (r ) = KS KS (r )
Quasiparticle equation:
Z

H0 (r )QP (r ) + dr 0 r , r 0 , = EQP QP r 0 = EQP QP (r )
Quasiparticle energies 1st order perturbative correction with = iGW :
EQP KS = hKS | vxc |KS i
Basic assumption: QP ' KS
Hybersten&Louie, PRB 34 (1986); Godby, Schluter&Sham,
PRB 37 (1988)
Silvana Botti
12 / 37
Beyond Standard GW
Looking for another starting point:
DFT with another approximation for vxc : GGA, EXX,...
(e.g. Rinke et al. 2005)
LDA/GGA + U (e.g. Kioupakis et al. 2008, Jiang et al. 2009 )
et al. 2009)
Hybrid functionals (e.g. Fuchs et al. 2007, Rodl
Self-consistent approaches:
GWscQP scheme (Faleev et al. 2004)
scCOHSEX scheme (Hedin 1965, Bruneval et al. 2005)
Our choice is to get a better starting point for G0 W0 using scCOHSEX
Also working on improved hybrids! (Marques et al. 2011)
L. Hedin and S. Lundqvist, Solid State Phys. 23, 1 (1969)

Silvana Botti
13 / 37
Beyond Standard GW
et al. 2009)

Silvana Botti
13 / 37
Beyond Standard GW
et al. 2009)

Silvana Botti
13 / 37
COHSEX: approximation to GW self-energy

Statically screened exchange:
X
SEX (r1 , r2 ) =
( Ei )i (r1 )i (r2 )W (r1 , r2 , = 0)
i
Induced classical potential due to an extra point charge:

COH (r1 , r2 ) =
1
(r1 r2 )[W (r1 , r2 , = 0) v (r1 , r2 )]
2
L. Hedin and S. Lundqvist, Solid State Phys. 23, 1 (1969);

Bruneval et al. PRL 97, 267601 (2006); Gatti et al. PRL 99, 266402 (2007)
Silvana Botti
14 / 37
Technical problem: convergence with bands

GW codes usually require sums
over virtual states. To speed-up
convergence we use the trick of
Bruneval and Gonze.
Not just a technical point. Without
any tricks the convergence is
very slow, leading to an
underestimation of the gaps.
Using a value of 9.5 Ha, we could
do our calculations using only
200 bands for CuInO2 .
F. Bruneval and X. Gonze, PRB 78, 085125 (2008)
A. Berger, L. Reining and F. Sottile, PRB 82, 041103(R) (2010)
F. Trani, J. Vidal, SB, M.A.L. Marques, PRB 82, 085115 (2010)
Silvana Botti
15 / 37
Outline
Silvana Botti
16 / 37
Anion displacement of CuInS2

Body-centered tetragonal cell
The anion displacement u defines the position
of the anion (S,Se) in the conventional cell
u=

1
1
+ 2 R2Cu(S,Se) R2(In,Ga)(S,Se)
4 a
u 6=
Silvana Botti
1
4
17 / 37
Anion displacement of CuInS2
Experiments:
B3LYP
a []
5.9
GGA
GGA+U
HF+c
HSE03
HSE06
PBE0
5.8
Theory:
even larger dispersion!
0.24
LDA
5.7
large dispersion of values of u
0.23
0.22
0
5.6
0.2
0.4
0.6
0.8
b
0.22
0.23
0.24
Hybrids and GGA+U in

experimental range
J. Vidal, S. Botti, P. Olsson, J-F. Guillemoles, L. Reining, PRL 104, 056401 (2010)
Silvana Botti
17 / 37
Dependence of the gap on u

3
Eg [eV]
DFT-LDA
G0W0
scGW
HSE06
HSE06 0
CuInS2
The self-consistent screening

is the essential ingredient to
describe the variation of the
gap
0.2
0.21
0.22
0.23
0.24
0.25
J. Vidal, S. Botti, P. Olsson, J-F. Guillemoles, L. Reining, PRL 104, 056401 (2010)
M.A.L. Marques, J. Vidal, M.J.T. Oliveira, L. Reining, SB, PRB 83, 035119 (2011)
Silvana Botti
18 / 37
Hybrid functionals
The experimental values of some quantities lie often between they

Hartree-Fock and DFT (LDA or GGA) values. So, we can try to mix, or
to hybridize both theories.
1
Write an energy functional:

Exc = aE Fock [i ] + (1 a)E DFT [n]
Minimize energy functional w.r.t. to the orbitals:

vxc (r, r 0 ) = av Fock (r , r 0 ) + (1 a)v DFT (r )
Silvana Botti
19 / 37
What is the mixing parameter?

Let us look at the quasi-particle equation:

Z
2
QP
QP 0
QP QP 0
+ vext (r ) + vH (r) i (r)+ d3 r 0 (r , r 0 ; QP

i )i (r ) = i i (r )
2
COHSEX:
=
occ
X
QP 0
0
0
QP
i (r)i (r )W (r , r ; = 0) + (r r )COH (r )
Hybrids
=
occ
X
QP 0
0
0
DFT
QP
(r)
i (r )i (r )a v (r r ) + (r r )(1 a) v
= a 1/
Silvana Botti
20 / 37
Does it work (a = 1/ )?
0.5
0
0.25
1/
PBE
0.75
y=x
0.25
0.5
0.75
optimal mixing
Optimal mixing obtained with a PBE0 form.

Silvana Botti
21 / 37
Does it work (a = 1/ )?

Errors: PBE (46%), Hartree-Fock (230%), PBE0 (27%), PBE0 (16.53%)
15
10
0
Theoretical gap (eV)
20
y=x
PBE
PBE0
PBE0
10
15
20
Experimental gap (eV)
Silvana Botti
22 / 37
Can we do better?
Screening is related to the gap. So, if we have an estimator of the gap
of the material, we can also get an estimator of the dielectric constant.
There are several local estimators on the market:
G = 18 |n|2 /n2 (Gutle et al. 1999)
|n|/n (Heyd et al. 2003; Krukau et al. 2008)
W = |n|2 /8n (Jaramillo et al. 2003)
These are however, local estimators and we need a global estimator.
The solution is averaging. We follow the idea of the Tran and Blaha
meta-GGA and define
s
Z
1
|n(r)|
=
g
d3 r
Vcell cell
n(r )
F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)
Silvana Botti
23 / 37
Is there a correlation?
0.5
0
0.25
optimal mixing
0.75
fit
1.25
1.5
g
. Error in the gaps: 14.37%

Fit: 1.00778 + 1.10507 g
Can one also do it with HSE?
Silvana Botti
24 / 37
Results - Summary
exp.
PBE
HF+c
PBE0
PBE0
PBE0mix
HSE06
HSE06mix
TB09
G0 W0
Ne
Ar
Kr
Xe
C
Si
Ge
LiF
LiCl
MgO
SiC
BN
GaN
GaAs
AlP
ZnS
CdS
AlN
SiO2
MoS2
ZnO
21.70
14.20
11.60
9.80
5.48
1.17
0.74
14.20
9.40
7.83
2.40
6.25
3.20
1.52
2.45
3.91
2.42
6.28
10.30
1.29
3.44
11.57
8.65
7.27
6.25
4.17
0.59
0.00
9.24
6.41
4.77
1.34
4.41
1.72
0.63
1.58
2.11
1.17
4.16
6.02
0.87
0.90
26.14
18.45
16.04
13.79
12.05
6.00
5.49
21.55
14.94
15.24
8.18
13.06
10.29
6.81
7.40
10.06
8.56
12.94
16.75
7.90
11.21
15.14
11.06
9.41
8.10
6.06
1.78
1.31
12.26
8.50
7.27
2.95
6.50
3.64
2.09
2.93
4.00
2.87
6.25
8.63
2.09
3.26
22.95
14.35
11.75
9.53
5.48
0.98
0.32
15.27
9.28
8.06
2.28
6.25
3.07
1.04
2.24
3.38
2.25
5.39
9.10
1.25
2.74
21.88
12.98
10.48
8.48
5.92
1.07
0.68
14.99
8.69
7.67
2.33
6.60
3.52
1.56
2.23
4.25
3.15
6.29
10.53
1.63
4.90
14.39
10.31
8.67
7.39
5.33
1.16
0.77
11.53
7.80
6.53
2.24
5.75
2.96
1.47
2.27
3.34
2.23
5.53
7.89
1.42
2.57
22.29
12.11
9.78
7.99
5.71
1.21
0.82
14.28
8.41
7.41
2.36
6.29
3.39
1.61
2.32
3.92
2.76
6.08
9.79
1.50
4.26
22.72
13.91
10.83
8.52
4.93
1.17
0.85
12.94
8.64
7.17
2.28
5.85
2.81
1.64
2.32
3.66
2.66
5.55
19.59
13.28
2.68
2.51
(%)
47.32
250.23
29.42
16.53
14.37
16.92
10.36
9.85
11.25
5.50
1.12
0.66
13.27
7.25
2.27
6.10
2.80
1.30
2.44
3.29
2.06
5.83
Other properties (structural, band dispersions, etc.)?

Silvana Botti
25 / 37
Density-based mixing for hybrids

The ab-initio determination of the mixing constant is:
Cheap and easy to calculate
Physically motivated
Improves considerably electronic-gaps obtained with hybrid
functionals
Both small-gap and large-gap (rare-gases) materials can be
well-described
It is an energy functional all properties can be in principle
calculated
The solution to the size-consistency problem not yet implemented
and tried
Need to obtain more properties to get a better working knowledge
of the functional
Still has problems with d-electron systems
Silvana Botti
26 / 37

functionals
well-described
calculated
and tried
of the functional
Silvana Botti
26 / 37

functionals
well-described
calculated
and tried
of the functional
Silvana Botti
26 / 37
Measurements of band gap in Cu-poor CuInSe2
Experiments:
the band gap decreases
slightly for Cu/In < 1
Theory:
the band gap increases
when [VCu ] increases
L. Gutay,
D. Regesch, J.K. Larsen, Y. Aida, V. Depredurand, A. Redinger, S. Caneva, S. Schorr,
C. Stephan, J. Vidal, SB, S. Siebentritt, PRB 86, 045216 (2012)
Silvana Botti
27 / 37
What are we missing? Structural variations!

The feedback loop model can explain the stability of the band gap:
u
Eg
Hf(VCu)
[VCu]
Eg
J. Vidal, SB, P. Olsson, J-F. Guillemoles, L. Reining, PRL 104, 056401 (2010);
L. Gutay,
Silvana Botti
28 / 37
What are we missing? Structural variations!

Eg (u, [VCu ]) =
Eg
Eg u
+
[VCu ]
u [VCu ]

[VCu ]
We extract the partial derivatives from ab initio calculations

for the primitive cell and 15, 32, 63atom supercells:
For 0.95 < Cu/In < 1 (experimental range):
Considering only the variation of [VCu ] Eg 0.13 eV
Considering variations of u and [VCu ] Eg -0.03 eV
J. Vidal, SB, P. Olsson, J-F. Guillemoles, L. Reining, PRL 104, 056401 (2010);
L. Gutay,
Silvana Botti
28 / 37
Bethe-Salpeter equation: electron-hole interaction

Absorption can be obtained from the 4-point reducible polarizability L:
Z
0
M = 1 lim v (q) drdr0 eiq(rr ) L(r, r, r0 , r0 ; )
q0
that satisfies the Bethe-Salpeter equation (BSE)

rapidly varying

L = L0 + L0 4 v 4 W L
slowly varying
with 4 v (1, 2, 3, 4) = (1, 2)(3, 4)v (1, 3) and 4 W (1, 2, 3, 4) = (1, 3)(2, 4)W (1, 2)
The ingredients are:

Kohn-Sham or quasiparticle states
(sc)GW corrected energies
RPA screening matrix 1
GG0 (q)
Salpeter and Bethe, Phys. Rev. 84, 1232 (1951)
Silvana Botti
29 / 37
Bethe-Salpeter equation: electron-hole interaction

Absorption can be obtained from the 4-point reducible polarizability L:
Z
0
M = 1 lim v (q) drdr0 eiq(rr ) L(r, r, r0 , r0 ; )
q0
that satisfies the Bethe-Salpeter equation (BSE)

rapidly varying

L = L0 + L0 4 v 4 W L
slowly varying
with 4 v (1, 2, 3, 4) = (1, 2)(3, 4)v (1, 3) and 4 W (1, 2, 3, 4) = (1, 3)(2, 4)W (1, 2)
The ingredients are:

Kohn-Sham or quasiparticle states
(sc)GW corrected energies
RPA screening matrix 1
GG0 (q)
Salpeter and Bethe, Phys. Rev. 84, 1232 (1951)
Silvana Botti
29 / 37
Optical absorption of CuGaSe2

Need for speed-up in solving Bethe-Salpeter equation:
we use a double-grid method using Wannier interpolation
||
20
exp. Levcenko et al.
Absorption 2
15
exp. Alonso et al.

10
Bethe-Salpeter
GW-RPA
0
Energy [eV]
D. Kammerlander, SB, M.A.L. Marques, A. Marini, C. Attaccalite, accepted in Phys. Rev. B (2012)
Silvana Botti
30 / 37
New low-energy sp phases of silicon

Structural search using minima hopping method (MHM)
R8
BC8
Imma(2)
P-1
0.2
Energy/atom (eV)
P21/c
R8 and BC8 phases observed

and calculated
Cmcm
M-12
Si-VIII, Si-IX, Si-XIII observed

but not yet fully characterized
C2221
M-10
0.1
BCT, ST12, Ibam predicted in

literature
clathrate
diamond
0
16
18
20
22
24
26
Volume/atom (A3)
SB, J.A. Flores-Livas, M. Amsler, S. Goedecker, M.A.L. Marques, submitted (2012)

Silvana Botti
31 / 37
Minima hopping method

The system is moved from one configuration to the next by consecutive
molecular dynamics escape steps and geometry relaxations
Initial velocities for dynamics
are aligned along soft-mode
directions to favor the escape
to low-enthalpy configurations
Revisiting already known
structures is avoided by a
feedback mechanism
S. Goedecker, J. Chem. Phys. 120, 9911 (2004)

M. Amsler and S. Goedecker, J. Chem. Phys. 133, 224104 (2010)
Silvana Botti
32 / 37
New low-energy sp phases of silicon

P2/m
Cmcm
C2221
P-1
P21 /c
Imma
Silvana Botti
33 / 37
Optical absorption of the new phases

50
AM 1.5
diamond
M-10
C2221
Imma
Cmcm
P-1
P21/c
Absorption (2)
40
30
strong absorption in
the visible
indirect band gaps
of more than 1 eV
20
absorbed irradiance
close to CIGS
10
0
0
E (eV)
SB, J.A. Flores-Livas, M. Amsler, S. Goedecker, M.A.L. Marques, submitted (2012)

Silvana Botti
34 / 37
Outline
Silvana Botti
35 / 37
Interpretation of experiments is not straightforward coupled effects!

Methods beyond ground-state DFT are well established and absolutely
necessary for systems with d-electrons
Improvement of efficiency of scGW + BSE calculations
New frontiers: structural search to design better materials and study
phase diagrams with minima hopping method
Silvana Botti
36 / 37
Thanks!
Thanks to all collaborators

Miguel Marques, David Kammerlander (LPMCN, Lyon)
Micael Oliveira (University of Coimbra, Portugal)
Grenoble), Andrea Marini (CNR, Rome)
Claudio Attaccalite (Neel,
Lucia Reining (LSI - ETSF, Ecole Polytechnique, Palaiseau)
Julien Vidal (Kings college, London)
Jean-Francois Guillemoles (IRDEP, CNRS/EDF/ENSCP, Paris)
Olsson (Royal Institute of Technology, Stockholm)
Par
Susanne Siebentritt and coworkers (University of Luxembourg)
Visit our group home page:

http://www.tddft.org/bmg/
http://www.abinit.org
Silvana Botti
http://www.yambo-code.org
http://cms.mpi.univie.ac.at/vasp/
37 / 37

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Electronic excitations in materials for photovoltaics

Self-consistent GW and Bethe-Salpeter equation

Electronic excitations & photovoltaics

Cu-based absorbers for thin-film solar cells

Why do we need to go beyond standard DFT?

Conclusions and perspectives

Electronic excitations & photovoltaics

thin-film solar cells

Cu-based absorbers for thin-film solar cells

Why do we need to go beyond standard DFT?

Conclusions and perspectives

Electronic excitations & photovoltaics

thin-film solar cells

Chalcogenide thin-film solar cell

Molybdenum back contact

Electronic excitations & photovoltaics

thin-film solar cells

Chalcogenide thin-film solar cell

Molybdenum back contact

Electronic excitations & photovoltaics

thin-film solar cells

Chalcogenide thin-film solar cell

Molybdenum back contact

Electronic excitations & photovoltaics

thin-film solar cells

Chalcogenide thin-film solar cell

Cu2 ZnSn(S,Se)4 (CZTS)

very similar electronic and

Molybdenum back contact

only abundant and non-toxic

CdS layer (n-type layer)

CIGS layer (p-type layer)

Electronic excitations & photovoltaics

thin-film solar cells

Modeling electronic excitations in complex systems

Electronic excitations & photovoltaics

thin-film solar cells

Modeling electronic excitations in complex systems

Electronic excitations & photovoltaics

Cu-based absorbers for thin-film solar cells

Why do we need to go beyond standard DFT?

Conclusions and perspectives

Electronic excitations & photovoltaics

Standard DFT (LDA,GGAs): severe

Hybrid functionals: good gaps (unfortunately

GW: excellent band structures, excellent localized

Electronic excitations & photovoltaics

Standard DFT (LDA,GGAs): severe

Hybrid functionals: good gaps (unfortunately

GW: excellent band structures, excellent localized

Electronic excitations & photovoltaics

Standard DFT (LDA,GGAs): severe

Hybrid functionals: good gaps (unfortunately

GW: excellent band structures, excellent localized

Electronic excitations & photovoltaics

Standard DFT (LDA,GGAs): severe

Hybrid functionals: good gaps (unfortunately

GW: excellent band structures, excellent localized

Electronic excitations & photovoltaics

Band structures of kesterite Cu2 ZnSnS4

SB, D. Kammerlander and M.A.L. Marques, APL 98, 241915 (2011)

Electronic excitations & photovoltaics

In the many-body framework, we know how to solve

GW for quasi-particle properties

W = 1 v : screened potential (much weaker than v !)

Does it work (a = 1/ )?

Does it work (a = 1/ )?