Solar Energy 221 (2021) 483–487

Contents lists available at ScienceDirect

Solar Energy
journal homepage: www.elsevier.com/locate/solener

Simulation of organic solar cells’s power conversion efficiency

Eduardo Henrique dos Santos Rosa a, *, Edemir Luiz Kowalski a, b,
Luiz Felipe Ribeiro Barrozo Toledo a
a
Power Systems Departament, LACTEC, BR116, km 98, Curitiba, Paraná, Brazil
b
Departament of Materials, LACTEC, BR116, km 98, Curitiba, Paraná, Brazil

A R T I C L E I N F O A B S T R A C T

Keywords: This work presents the simulation of the power conversion efficiency of organic solar cells (OSCs), as well as the
Organic solar cells optimization of the thickness of active layer for better efficiency. The simulated OSCs uses P3HT: PCBM polymer
P3HT: PCBM as an active layer. The simulation makes use of an optical model, present in the literature, based on the transfer
Optical simulation
matrix method that allows calculate the transmission and reflection in each layer of the device. The comparison
of the simulated efficiency results with real data from literature shows an average variation of 16%.

1. Introduction be built. There are optical and electrical mathematical models to

Researches about organic solar cells (OSCs) has obtained great
attention over time due to its characteristics of low production cost
(Duan and Uddin, 2020), transparency (Liu et al., 2020) and flexibility
(Chen et al., 2020). In addition, it is of interest to the scientific com­
munity to research alternative ways of producing energy in the face of
polluting sources used, such as the use of fossil fuels (Rana et al., 2020;
Kalair et al., 2021).
Currently, organic solar cells reach power conversion efficiencies of
around 18%, according to the National Renewable Energy Laboratory
(NREL) (NREL, 2021), shown in Fig. 1. Organic solar cells with just one
conjugated polymer as active layer are called single-layer structures. To
improve the performance of OSCs, another configurations was created
like the structures based on donor and acceptor materials, with bilayer
heterojunction (Fig. 2)a and bulk-heterojunction (BHJ) (Fig. 2b) struc­
tures. The change in structure aims to obtain better efficiency, since it
has been reported that single layer structures has low efficiency due to
the low carrier mobility, as pointed out by Wang et al. (2013), resulting
in higher recombination. The use of more than one material with
different electron affinities in the active layer assists to a better disso­
ciation process.
To assist in the progress of this technology, computer simulations are
used to optimize the performance of these devices (Bi and Ma, 2020;
Sciuto and Coco, 2020). The use of computational simulations for the
development of organic solar cells is an important tool to aid in the
creation of new devices, guiding the behavior of the solar cell that will
simulate the performance of solar cells, like the equivalent electrical
circuit model (Jain and Kapoor, 2005) that uses the Lambert W function
to simulate the electrical characteristics of solar cell, and the optical
mathematical model developed by Pettersson et al. (1999), that uses the
transfer matrix method from the physical characteristics of the OSC’s
layers, using the complex refractive index of the materials.
This work presents the simulation of power conversion efficiency of
OSCs, using the optical model (Pettersson et al., 1999), to demonstrate
the influence of varying layer thickness on OSC performance. This
method was used in other works for optical simulations (Ram et al.,
2021; Zhang et al., 2020). To validate the results provided by the
implementation of the optical model (Pettersson et al., 1999), the code
developed by the McGehee group was used to calculate the current
density (Jsc) (Burkhard et al., 2010).
2. Energy conversion
The active layer have the important role of absorb the incident
photons in the device. It’s necessary choose the right materials with
specific gaps to create the electron-hole pair (excitons) after the ab­
sorption of light. The gap is the difference between the highest occupied
molecular orbital (HOMO) and the lowest unoccupied molecular orbital
(LUMO) of the active layer’s conjugated polymers. The incident photons
on the active layer must have energy equal to or greater than the ma­
terial gap in order to generate free charges in the device with the
dissociation process. In the dissociation process, the electron excited

* Corresponding author.
E-mail addresses: edemir@lactec.org.br (E.L. Kowalski), luiz.toledo@lactec.org.br (L.F. Ribeiro Barrozo Toledo).

https://doi.org/10.1016/j.solener.2021.04.016
Received 3 September 2020; Received in revised form 10 March 2021; Accepted 5 April 2021
Available online 11 May 2021
0038-092X/© 2021 International Solar Energy Society. Published by Elsevier Ltd. All rights reserved.
E.H. dos Santos Rosa et al. Solar Energy 221 (2021) 483–487

thickness directly influences the performance of the OSCs. Free charges

can suffer recombination process during the transport to the electrodes,
that can be more attenuated with greater active layer thickness, despite
the thicker active layers contributing to greater absorption (Sharma
et al., 2019).
Due to the correct necessary proportion between the active layer
thickness and the photocurrent process, it’s interesting know the right
thickness to create more efficiency devices. The active layer analyzed in
this article is classified as bulk heterojunction, composed by polymeric
blend P3HT:PCBM, where P3HT (Fig. 3a) is electron donor material and
PCBM (Fig. 3b) the electron acceptor material. P3HT:PCBM is widely
used in the studies to synthesis of OSCs (Kadem et al., 2020; Mousavi
et al., 2020). In literature, is reported a gap around 2.0 eV for P3HT
(Wang et al., 2019) and around 2,4 eV for PCBM (Ghosekar and Patil,
2021).
Fig. 1. Organic solar cells efficiency progress.
3. Optical simulation

To simulate the performance of OSCs, was used the optical mathe­

matical model developed by Pettersson et al. (1999) that simulates the
optical electric field of the device. This mathematical model uses the
transfer matrix method considering the interference of light in all layers.
The importance of obtaining the profile of the optical electric field of the
device is due to the direct relationship it has with the dissipated energy
in the active layer. The model considers a photovoltaic device in struc­
ture with s overlapping layers (p, q, r, s, etc.) and thickness d (dp, dq, dr,
ds, etc.), as shown in Fig. 4.
The optical model by Pettersson et al. (1999) uses the complex
refractive index of the materials to calculate the interface matrix be­
tween the layers, wich relate the reflection and the transmission of the
eletromagnetic wave when it reach an interface. The database used to
acquire the complex refractive index was obtained on the McGehee
website, Burkhard et al. (2010). The interface matrix is given by:
[ ]
1 1 rpq
Ipq = , (1)
tpq rpq 1

where rpq and tpq are the reflection and transmission coefficients,
respectively, in the pq interfaces, where:
np − ̃
̃ nq
rpq = , (2)
np + ̃
̃ nq

2̃
np
tpq = , (3)
np + ̃
̃ nq

where ñ is the complex refractive index described as the sum of the real
(n) and imaginary (k) parts. The imaginary part refers to the extinction
coefficient that indicates the amount of light that a material absorbs for a
given wavelength:
n = n + ik,
̃ (4)
After the light passes through the layer p of the device, the light

Fig. 2. OSC structures. (a) Bilayer heterojunction and (b) Bulk heterojunction.

from the HOMO to the LUMO turns into a free charge with the separa­
tion between electron-hole pair. Free charges can be capture by elec­
trodes and generate electric current in the device. The recombination
process occurs when the electron, after being excited, returns to the hole
position in which it is strongly coupled and this way, doesn’t contribute
to create free charges in the device. Thus, it is necessary to decrease the
rate of recombination to obtain more efficiency devices. The active layer Fig. 3. Chemical structures of (a) P3HT and (b) PCBM.

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E.H. dos Santos Rosa et al. Solar Energy 221 (2021) 483–487

∫ t
Jsc = e Gp (x)dx, (12)
0

where e is the elementary charge and t is the active layer thickness.

To calculate the power conversion efficiency (η), the following pa­
rameters are required: Light intensity (I0 ), Fill factor (FF) and Open
circuit voltage (Voc). We use the standardize spectrum AM 1.5 for the
light intensity, where I0 = 100 mW/cm2.
The Fill factor (FF) is the ratio between the maximum power that the
device provides and the nominal power. The open circuit voltage (Voc)
is related to the donor and acceptor materials of the active layer (Ameri
et al., 2009):
1
Fig. 4. Configuration of a device with s layers of thickness d. Each layer has an Voc = (HOMOdonor − LUMOacceptor ) − 0, 3, (13)
e
electric field with positive and negative direction in relation to the x axis (E+(x)
and E-(x)). Using all the parameters mentioned, the power conversion efficiency
is given by:
undergoes a phase change, described by phase matrix: VocJ sc
[ − iξ d ] η = FF . (14)
I0
e pp 0
Lp = , (5)
0 eiξp dp
4. Results and discussions
where dp is the layer thickness, ξp dp represents the phase change of the
wave. With the interface matrix and the phase matrix of all layers, it’s This section presents the results obtained by the optical simulation,
possible describe the scattering matrix: the comparison with real efficiency results from laboratory tests and the
active layer’s optimization.
[ ] ∏ To analyze the performance, two studies in the literature were
m
S S12
S = 11 = ( I(v− 1)v Lv )⋅Im(m+1) , (6)
S21 S22 v=1
selected with OSCs synthesized in laboratory with the structure: ITO/
PEDOT:PSS/P3HT:PCBM/Ca/Al. The thickness and electrical parame­
The scattering matrix is used in the transfer matrix method, relating ters of these studies was inserted in the optical model and the efficiency
the propagating and counter-propagating electromagnetic waves in the equation to compare real results with simulated ones.
layers, as described by Eq. 7: The first reference chosen for comparison is the scientific article by Li
[
E+
] [
E+
] et al. (2005) (study 1). This article demonstrates the performance of the
0
= S m+1
(7) proposed device for different annealing temperatures during the syn­
E−0 E−m− 1
thesis of the active layer (P3HT: PCBM). In addition, the performance of
The electric field in each position (x) of the device can be described 11 different active layer’s thickness are compared. The second reference
in two components, one being the electric field that propagates in the is a doctoral thesis by Amorim (2018) (study 2), where the author
positive direction of x and the other in the negative direction: developed an analytical model for the photocurrent in bulk hetero­
junction cells. Table 1 shows the thickness for each layer of the OSCs
Ep (x) = E+ −
p (x) + E p (x), (8) synthesized in laboratory and presented by study 1 and 2.
Fig. 5 shows thickness influence in the light absorption to the eleven
The optical model presents the calculation of the dissipated energy
different active layer’s thickness synthesized in laboratory present in
(Q) as a function of the x position, which is of interest since the amount
study 1. It is necessary to find a good balance between the thickness of
of excitons created depends on the energy absorbed by the material. Q is
the active layer and the generation of electrical current in the device.
given by:
The correct thickness of the active layer minimizes the recombination
1
Qp (x, λ) = c∊0 αp ηp |Ep (x)|2 , (9) process and provides a good light absorption.
2 Fig. 6 shows the efficiency results obtained in the simulation
compared to the results present in study 1, (Li et al., 2005). The average
where c is the speed of light, ∊0 is permittivity, αp is the absorption
variation of real and simulated results is 16%. Active layer thicknesses
coefficient, ηp is the refractive index and Ep (x) the electric field at po­
greater than 110 nm had greater variations. The comparison of the
sition x. The dissipated energy (Q) is used to calculate the exciton gen­ simulated and real results of study 2, shows a variation of 15.87% for the
eration rate as a function of position and wavelength Gp(x,λ), (Khanam active layer’s thickness of 250 nm, as shown in Table 2. The average
and Foo, 2019): variation, considering the 11 tests of study 1 (Li et al., 2005) and study 2
λQp (x, λ)
Gp (x, λ) = , (10)
hc
Table 1
Structures used to compare real and simulated results from two studies in the
where h is the Planck’s constant. We obtain the total exciton generation
literature. In study 1, 11 different thicknesses of active layer were used for
rate by summing Gp for all wavelength, (Khanam and Foo, 2019):
comparison.
Materials Study 1’s thickness (nm) Study 2’s thickness
λz
∑
Gp (x) = Gp (x, λ), (11) (nm)
λ0
ITO 150 110
Assuming 100% internal quantum efficiency (IQE), that is, all the PEDOT:PSS 30 40
photons absorbed by the active layer generate electrons in the device, P3HT: 35/39/43/48/55/63/82/110/125/140/ 250
PCBM 155
we can calculate the current density (Jsc ) (Khanam and Foo, 2019):
Ca 25 40
Al 100 70

485
E.H. dos Santos Rosa et al. Solar Energy 221 (2021) 483–487

Fig. 5. Light absorbed in each thickness of active layer of study 1.

Fig. 7. Study 1 - Optimization of the active layer. Variation of the power

conversion efficiency with the range of 30–110 nm of the active layer’s thick­
ness (P3HT:PCBM). The thickness of 86 nm showed the best simulated effi­
ciency, 3.7%.

Fig. 6. Variation of the simulated and real efficiency of study 1 according the
active layer thickness.

Table 2
Comparison of efficiency between simulated and real result of the study 2.
Efficiency (η)
Fig. 8. Study 2 - Optimization of the active layer. Variation of the power
Active layer’s thickness Study 2 Simulation |Δ|
conversion efficiency with the range of 35–300 nm of the active layer’s thick­
250 nm 3,50% 4,16% 15,87% ness (P3HT:PCBM). The thickness of 300 nm showed the best simulated effi­
ciency, 4,36%.

(Amorim, 2018), was 16%. 5. Conclusions

The optimization of the organic solar cells proposed in Study 1 and 2
was performed, where the active layer was varied to check which
thickness provides the best efficiency for the device. For study 1, the
active layer of 30–110 nm was varied and 35–300 nm for study 2.
The optimization of the active layer made in study 1 (Fig. 6), suggests
that the thickness of 86 nm would return a better yield for the assembled
structure, presenting an efficiency of 3.7% The FF and Voc values used
were the averages between all values provided by study 1 up to a
thickness of 110 nm. Thus, the values were: Voc = 0.6 and FF = 0.6. The
decrease performance with the increase of the active layer thickness is
seem in other works, like reported by Namkoong et al. (2013), due to
increase of density defect states, where for active layers greater than
110 nm, more recombination paths are create.
For the study 2, the optimization of the active layer suggest an effi­
ciency of 4.36% for the thickness of 300 nm of active layer, as show in
Fig. 7. Although the greatest efficiency of optimaztion of study 2 was
generated from the greatest thickness within the predefined range
(35–300 nm), it is not possible to say that the greater thickness of the
active layer will have the best efficiency (see Fig. 8). A drop in FF and
Voc is reported with increasing thickness due to the increase in series
resistance of the device (Moulé et al., 2006). This influences the decrease
in the efficiency of OSCs. The optical simulation present in this work
doesn’t capture these recombination and internal resistance effects that,
for this work, are more attenuated in active layers greater than 110 nm,
due to the greater variation between real and simulate results, as seen in
Fig. 6. An alternative way to capture these effects is combine the optical
model with the electrical model, as seen in Islam (2017).
We applied the optical model by the transfer matrix method to
demonstrate the influence of the thickness variation in the OSC’s per­
formance. With this work, was possible verify how close the simulated
results are to the experimental ones. This method has the facility to use
few parameters, like the thickness and the complex refractive index of
the layers to simulate the performance of the OSC. The adaptation of the
method used in this work is an alternative way to simulate the perfor­
mance of OSCs during the design of these devices. For this work,
thicknesses less than 110 nm present simulated values closer to the
experimental ones.
Declaration of Competing Interest
The authors declare that they have no known competing financial
interests or personal relationships that could have appeared to influence
the work reported in this paper.
Acknolwedgement
The authors wish to acknowledge LACTEC for financial support.
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