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Improving the efficiency of organic

solar cells with graphene transparent


electrode and light management: a
simulation study
G. Fiori1,3, P. Paletti1, R. Pawar1, G. Ulisse2, F. Brunetti2,
G. Iannaccone1,3
1University of Pisa, 2University of Rome Tor Vergata, 3Quantavis s.r.l.

Go-NEXTs project (EC FP7 NMP)

Giuseppe Iannaccone University of Pisa


Heterojunction organic solar cell

Giuseppe Iannaccone University of Pisa


Giuseppe Iannaccone University of Pisa
Investigated issues

Understanding the role of


graphene/metal contact Light
management

Work-function tuning of
graphene

Sensitivity of solar cell to


design parameters

Giuseppe Iannaccone University of Pisa


Workfunction tuning of graphene with MoO3

Deposition of MoO3 on graphene can increase graphene WF


[Tong et al., Adv. Materials 23, 1514, 2011]

Fermi level closer to the valence band edge of the HTL can
improve electrostatics

Giuseppe Iannaccone University of Pisa


DFT modeling of the MoO3graphene interface

Optimized geometries (both Mo- or O-terminated top interfaces)


Van der Waals interactions are considered
DFT with Quantum Espresso

Mo
O
C

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Work Function tuning

7.0
graphene-Mo
graphene-O
6.5
Work Function (eV)

6.0

5.5 Exp

5.0

4.5

4.0
0.5 1 1.5 2 2.5
MoO3 thickness (nm)
UV Photoelectron spectroscopy exp. are consistent with Mo-terminated layers
(electronegativity of Mo: 2.15 eV electronegativity of O: 3.44 eV)

Giuseppe Iannaccone University of Pisa


Graphene mobility
uPhonon-limited mobility: acoustic + optical phonons
[Perebeinos et al., PRB, 81, 1, 2010], [Shishir et al., Jour.
Of Physics-Cond. Matter, 21, 344201, 2009]

qm ~2 vF2 vph
2
1
ac = 2
4Dac KB T
qm vF2 !op 1
op = 2
2Dop Nop

uDefect limited mobility through atomistic simulations


[A. Betti et al., IEEE TED, Vol. 58, p. 2824, 2011]

Giuseppe Iannaccone University of Pisa


Mobility vs charge density

Mobility is mainly limited by defects (vacancies, grain boundaries)


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Charge density and Sheet resistance
12
610
defect 0.5%
charge in graphene (cm ) defect 0.1%
-2
12 5

Sheet Resistance (/)


510 10
12
410

12
310 4
10
12
210

12
110
3
10
0
0 2 4 6 8 12 12 12
# of MoO3 layers 210 410 610
-2
charge in graphene (cm )
Increasing the MoO3 thickness is beneficial both for the WF (better
efficiency) and the sheet resistance [ITO ~ 200/square]
Giuseppe Iannaccone University of Pisa
Investigated issues

Understanding the role of


graphene/metal contact Light
management

Work-function tuning of
graphene

Sensitivity of solar cell to


design parameters

Giuseppe Iannaccone University of Pisa




P3HT

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Parameter calibration with experiments

Parameters: WI, e, h, LUMOA-HOMOD

Our experiments
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= 3.2%

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= 3.5%

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= 3.6%

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= 3.7%

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Giuseppe Iannaccone University of Pisa
Giuseppe Iannaccone University of Pisa


PTB7

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PTB7: Calibration with experiments

Exp: Liang et al., Adv. Mat. 22, E135 2010


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= 6.7%

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= 8.1%

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= 9.5%

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= 10.1%

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= 10.3%

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= 10.33%

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Giuseppe Iannaccone University of Pisa


Perovskite

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Calibration with experiments

Exp: You et al., ACS Nano 8, 1674, 2014


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= 10.0%

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= 11.7%

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= 13.7%

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= 14.7%

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uPHJ with Perovskite

Giuseppe Iannaccone University of Pisa


Investigated issues

Understanding the role of


graphene/metal contact Light
management

Work-function tuning of
graphene

Sensitivity of solar cell to


design parameters

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Light management: grating of the graphene electrode

Comsol multiphysics considering complex refractive index


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Enhancement factor up to 21%

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Effect of grating on PCE and JSC

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All effect combined

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Conclusion

We have performed a detailed investigation of graphene-


based organic solar cells with multi-scale simulations [ab-
initio + DD + electromagnetics]

Graphene-based solar cells can outperform ITO-based solar


cells

ONLY IF

The series resistance of the graphene layer can be


minimized [< 200 /square] (very hard )

Giuseppe Iannaccone University of Pisa


Thank You

Acknowledgment:
EC FP7 project GO-NEXTS

Giuseppe Iannaccone University of Pisa


Calibration with experiments

Exp:
Liang,
Our
Adv. Mat.
exp 22, E135
2010

Exp:
You,
ACS Nano
8, 1674
2014 Calibrated parameters:
WI (exciton generation region)
Mobility of electrons and holes
LUMOA-HOMOD
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Optimization method of a OSC with grating architecture

Geometrical parameters of the


grating
P = pitch
d = w/p
h = grating height
enhancement factor
a (Grating OSC)
EF =
a (Flat OSC)
From optical simulations
we calculate the optical
absorption efficiency
defined as: Calculation of
photons absorbed
in the active layer best performing
a = photons incident geometry

Gianluca Fiori University of Pisa


Device-level OSC simulation with NanoTCAD ViDES

Drift-Diffusion Modeling of Carrier Transport:

Poisson equation:
( ) = q ( p n )
LDon
Continuity equation:

J n, p = (Gn, p ( nex ) Rn, p ( n, p))


LAcc
Drift-Diffusion equations:
J n = n n ( ) + Dn n
J p = p p ( ) Dp p
Parameters:
Exciton diffusion equation: WI (exciton generation region)
Mobility of electrons and holes
Dex 2 nex = Gex ( r ) Rex ( n, p, nex )
LUMOA-HOMOD
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Exciton generation and recombination


CT State D+ + A- P (E) = *
P ( E ) f (a)da
0
(e-h pair) (free carriers)
kr kd ( E ) =
3Rn, p Ebind K BT
e 1+ b +
b 2 b3 b 4
+ + +


4 a 3 3 18 180
kf
b = q 3 E / (8 K B2T 2 )

R ( n, p) = q ( n + p ) np /
DA
(ground state) L.J.A. Koster PRB 2005 (Univ.
Groningen)

Charge generation
term: Exciton recombination term:
kf

Gn, p ( nex ) =
{ 0
n
(1 P ( E )) ex
x Wint

elsewhere
1
Rex = ( kd ( E ) + k f ) nex R ( n, p)
4

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