Int. J. Simulation and Process Modelling, Vol. 13, No.

3, 2018 221

Optimisation of high efficiency tin halide perovskite

solar cells using SCAPS-1D

Usha Mandadapu*
Department of Physics,
Jawaharlal Nehru Technological University,
Anantapuramu, Andhrapradesh, India
Email: ushakrishna7777@gmail.com
*Corresponding author

S. Victor Vedanayakam
Department of Physics,
Madanapalle Institute of Technology and Science,
Madanapalle, Andhra Pradesh, India
Email: victorvedanayakams@mits.ac.in

K. Thyagarajan
Department of Physics,
Jawaharlal Nehru Technological University,
Anantapuramu College of Engineering,
Pulivendula, A.P., India
Email: ktrjntu@gmail.com

B.J. Babu
Department of Physics,
Madanapalle Institute of Technology and Science,
Madanapalle, A.P., India
Email: jagadeeshbabub@mits.ac.in

Abstract: Hybrid perovskite solar cells are creating attention due to the enormous growth of
efficiency exceeding 20%, indicating in near future these cells will become an alternative to the
traditional silicon photovoltaics. For the commercialisation of low-cost, high efficiency perovskite
solar cells, better investigation of the relation between the various material parameters, the device
architectures and power conversion efficiency (PCE) of the device is needed. Three types
of architectures are designed and simulated using the solar cell capacitance simulator
(SCAPS-1D), used for the analysis of thin film photovoltaic architecture. One architecture is
Glass/ZnO:Al/TiO2/CH3NH3SnI3/Au, second one is Glass/TiO2/ZnO:Al/CH3NH3SnI3/CuI/Au
and Glass/ZnO:Al/TiO2/CH3NH3SnI3/CH3NH3SnBr3/CuI/Au is the architecture of third model.
Analysis was done by studying the various material parameters effect on the device performance.
It was observed that the second one [model (2)] showed the maximum PCE of 25.91%. This
simulation work is useful to the researchers in the design of low cost, non-toxic, high efficiency
tin halide perovskite solar cells.

Keywords: optimisation; SCAPS-1D; design; material parameters; solar cell; efficiency.

Reference to this paper should be made as follows: Mandadapu, U., Vedanayakam, S.V.,
Thyagarajan, K. and Babu, B.J. (2018) ‘Optimisation of high efficiency tin halide perovskite
solar cells using SCAPS-1D’, Int. J. Simulation and Process Modelling, Vol. 13, No. 3,
pp.221–227.
Biographical notes: Usha Mandadapu is a Research Scholar from the Department of Physics,
Jawaharlal Nehru Technological University, Anantapuramu, A.P, India. Her research area
includes theoretical study and development of solar cells and also design, simulation and
numerical analysis of perovskite solar cell using different software tools like SCAPS-1D,
MATLAB, AMPS.

Copyright © 2018 Inderscience Enterprises Ltd.

222 U. Mandadapu et al.

S. Victor Vedanayakam is an Assistant Professor from the Department of Physics, Madanapalle

Institute of Technology and Science, Madanapalle, Chittoor (Dt), A.P. India. He has almost
16 years of experience in teaching, research and has obtained his PhD from the Sri Krishna
Devaraya University, Anantapur. His research area includes 1/f noise studies in thin films and
semiconductor devices, theoretical study and development of solar cells.

K. Thyagarajan is an Associate Professor and H.O.D in the Department of Physics, JNTUCEP,

Pulivendula, A.P, India. He has 18 years of teaching and ten years of research experience. His
research area includes nano metal oxides and thin films.

B.J. Babu is an Assistant Professor from the Department of Physics, Madanapalle Institute of
Technology and Science, Madanapalle, Chittoor (Dt), A.P. India. He has expertise in thin film
research for photovoltaic and photo catalytic applications. He has obtained his Doctor of Science
from the CINVESTAV, Mexico City. He also worked as a Postdoctoral Fellow from the
University of Maine, France. Currently, he is working on perovskite solar cells.

1 Introduction efficiency reaches to between 20% and 25% (Snaith, 2013;

Shen et al., 2014). It is very important to study the influence
History of perovskite solar cell describes that
of absorber, transport materials, device architectures on the
the CH3NH3SnI3 having the 2,2'7,7'-tetrakis-(N,N-
performance of the device. In this analysis, the influence of
di-p-methoxyphenyl amine)-9,9'-spirobifluorene (spiro-
material properties and device architectures on the
OMETAD), as an hole transport material (HTM) is showing
efficiency of the model is investigated, and the optimisation
the better performance. However, the high cost and the
is done to achieve the high efficiency low cost, eco-friendly
difficulty in the synthesis of spiro-OMETAD is a major
tin-based perovskite solar cell.
obstacle for the future commercialisation. Suitable HTM
material to the architecture decides the performance and
stability of the device (Liu et al., 2016; Song et al., 2015;
2 Architecture
Zhang et al., 2015). So, it is necessary to choose other new
HTM materials, which can replace the Three types of tin-based perovskite solar cells are designed
spiro-OMETAD. Compared to the spiro-OMETAD, to study the influence of material properties and
inorganic CuI having the benefits like good chemical architectures on the efficiency of the device. The first
stability, low cost and ease of synthesis procedure. architecture is a HTM free tin-based perovskite solar cell as
Moreover, CuI can be deposited by the solution process shown in the Figure 1(a), in the second one the tin-based
technique at low temperature (Christians et al., 2014). CuI absorber material is sandwiched between the CuI and
can be compatible with the various types of substrates. For ZnO:Al as shown in the Figure 1(b) and the third
the architecture TiO2 is used as an electron transport architecture is the solar cell with a double layer of light
material (ETM). However high cost and low electron absorber materials and the transport materials, CuI and
mobility are the major drawbacks of TiO2 for the wide ZnO:Al as shown in the Figure 1(c).
application in commercial solar cells.
In this work, three different simulation models are
developed using the solar cell capacitance simulator 3 Methodology
(SCAPS-1D) to optimise the high efficiency perovskite
To design and for the numerical simulation of the
solar cell. Model (1) is Glass/ZnO:Al/TiO2/
architectures, SCAPS-1D is used which was programmed
CH3NH3SnI3/Au which is HTM free tin perovskite
by Burgelman and co-workers at the university of Gent,
architecture having the benefits like low cost and ease of
Belgium (Burgelman et al., 2000). This computer software
fabrication. The added HTM layer to the model (1)
is adapted for the simulation and numerical analysis of
improves the mobility of holes and reduces the electron hole
opto-electronic and photovoltaic architectures. SCAPS is
recombination at the interface of CuI/CH3NH3SnI3.
used to describe the physics of solar cell model and analysis
Complete architecture of perovskite solar cell is model (2),
of the recombination mechanism, the distribution of electric
having the architecture Glass/ZnO:Al/TiO2/CH3NH3SnI3/
field, charge transport, current densities. SCAPS solves the
CuI/Au. To understand the effect of absorbing layer on the
basic semiconductor equations in one dimension under
performance of the device, a third model is developed
steady state.
having the architecture Glass/ZnO:Al/TiO2/CH3NH3SnI3/
CH3NH3SnBr3/CuI/Au. Model (3) is offering advantages
like improved generation process.
Figure 1 Schematic representation of three architectures,
(a) HTM free model (b) CuI as HTM model (c) double
Literature states that the modification of the absorber absorber model (see online version for colours)
band gap and the architecture of CIGS, Si solar cell
 Optimisation of high efficiency tin halide perovskite solar cells using SCAPS-1D 223

Model (1) dn d∅
J n = Dn + μn n
dx dx
Au (0.015 µm)
dp d∅
J p = Dp + μp p
CH3NH3SnI3 (0.6µm) dx dx
3 The continuity equation of electron and holes are
TiO2 (0.1 µm)
djn
=G−R
ZnO:Al (0.2 µm) dx
dj p
=G−R
Light dx
where
(a) Jn Electron current density
Model (2) Jp Hole current density
G Generation rate
Au (0.015 µm)
R Recombination rate
CuI (0.2 µm)
∅ Electrostatic potential
CH3NH3SnI3 (0.6µm)
∈0 Vacuum permittivity and relative permittivity
TiO2 (0.1 µm)
‘P’ and ‘n’ are hole and electron concentration
ZnO:Al (0.2 µm)
ND Charged impurities of donor
NA Charged impurities of acceptor
Light
ρn and ρp are electrons and holes distribution.
(b)
4 Simulation parameters
Model (3)
Material parameters which are the input for the SCAPS-1D
Au (0.015 µm) are carefully taken from the literature of the previous
CuI (0.2 µm) experimental works (Brozek and Jakes, 2017; Chen et al.,
CH3NH3SnI3 (0.6µm) 2013; Du et al., 2016; Fonash, 2010; Hossain et al., 2015;
CH3NH3SnBr3 (0.2µm) Hodes, 2013; Lin et al., 2013; Madelung., 2004; Soucase
et al., 2016; Loreta., 2014; Wu and Wang, 1997;
TiO2 (0.1 µm)
Xosrovashvili and Gorji, 2013) summarised in Table 1
ZnO:Al (0.2 µm)

Light 5 Output of simulation studies

5.1 Optimisation of absorber layer thickness
(c) The thickness of absorber layer decides the performance of
the device. Spectral response of the solar cell is dependent
The basic fundamental equations which are used in the
on the thickness of the absorber layer which simultaneously
SCAPS programming are:
affects the absorption and generation process. The thickness
1 The Poisson equation is as follows of absorber layer (perovskite layer) varied from 0.1 μm to
0.9 μm in the designed models, to optimise the absorber
d 2 ∅( x ) e
2
= ( ρ( x) − n( x) + N D − N A + ρ p ⋅ ρn ) layer thickness. By varying the thickness of absorber layer,
dx ε0ε r all the parameters of the perovskite solar cell such as power
conversion efficiency (PCE), fill factor (FF), short circuit
current density (JSC) and the open circuit voltage (VOC) are
changing.
2 The drift diffusion equations are:
Table 1 The parameters set for the simulation of tin halide perovskite solar cell
224 U. Mandadapu et al.

Parameter CuI CH3NH3SnI3 CH3NH3SnBr3 TiO2 ZnO: Al

Thickness (µm) 0.200 0.700 0.3 0.100 0.200
Band gap (eV) 3.100 1.30 2.15 3.260 3.300
Electron affinity (eV) 2.100 4.170 4.17 4.200 4.600
Dielectric permittivity 6.5 6.5 0 10.0 10.0 9.000
3
CB effective density of states (1/cm ) 2.200E + 19 1.000E + 18 2.500E + 19 2.200E + 18 2.200E + 18
VB effective density of states (1/cm3) 1.800E + 19 1.000E + 19 2.500E + 19 1.800E + 19 1.800E + 19
Electron thermal velocity 1.1.000E + 7 1.00E + 6 1.00E + 7 1.00E + 7 1.00E + 7
Hole thermal velocity (cm/s) 1.1.0 00E + 7 1.00E + 6 1.00E + 7 1.00E + 7 1.00E + 7
2
EElectron mobility (cm /vs) 1.00E + 2 1.60E –+ 0 1.600E + 0 1.00E + 2 1.00E + 2
2
Hole mobility (cm /VS) 4.390E + 1 1.600E + 0 1.600E + 0 2.500E + 1 2.500E + 1
Shallow uniform donor density Nd (1/cm3) 0 0 0 1.00E + 19 1.00E + 18
3
Shallow uniform acceptor density Na (1/cm ) 1.000E + 18 3.200E + 15 3.200E + 15 0 0

Simplest model, i.e., HTM free tin perovskite solar cell, has 0.9 μm, the changes in the photovoltaic parameters are as
some special features like highly stability, simple shown in the figure. As the thickness increases from
fabrication, low cost. Moreover, the absorber materials in 0.1 μm, the efficiency, FF, JSC, and VOC increase to 0.6 μm,
these types of devices can act as a HTM and as well as light and later saturate. All photovoltaic parameters are
absorber material. The photovoltaic characteristics of HTM maximum at 0.6 μm. The predicted parameters for the
free tin perovskite solar cell are simulated by varying the simulated model at the optimum thickness 0.6 μm are, PCE
thickness of the perovskite layer from 0.1 μm to 0.9 μm. As is 31.83%, FF is 87.97%, JSC is 31.84 mA/cm2 and VOC is
the thickness increases, the efficiency increases from 1.14 V. The presence of CuI, as HTM material facilitates to
17.62% to 25.26%. Incredibly at the thickness of 0.9 μm, improve the hole transport mechanism and also blocks the
the maximum attainable photovoltaic parameters are, the electron movement from the absorber layer to the electrode,
PCE is 25.26%, FF is 84.05%, JSC is 31.81 mA/cm2 and which is responsible for the enhancement of PCE and VOC.
VOC is 0.94V. The simulated efficiency of the model is not The third architecture, which has the double layer of
exceeding 26%, which is the major drawback of this model. absorber materials, the one material is tin-based perovskite
The high JSC, FF, low VOC, and decreased efficiency are due layer having the band gap of 1.3 eV and the second material
to the narrow spectral absorption. is bromine doped tin perovskite layer having the wide band
gap of 2.2 eV. The photovoltaic characteristics are
Figure 2 Graph representing the variation of PV parameters with simulated by varying the thickness of tin perovskite
the thickness of absorber layer (see online version absorber layer from 0.1 μm to 0.9 μm and the second
for colours)
absorber layer thickness is kept constant at 0.5 μm. As the
88
thickness increases, same as in the previous models all the
32
30
photovoltaic parameters increase up to the 0.5 μm, then later
86
Efficiency(%)

28 decrease. At the optimum thickness of 0.6 μm, the predicted

FF(%)

84
26
24
parameters of the model are, the PCE is 29.09%, FF is
82
22 79.92%, JSC is 31.95 mA/cm2 and VOC is 1.13 V. The wider
80
20
band gap of second absorber layer lowers the spectral
18 78
0.0 0.2 0.4 0.6 0.8 1.0
0.0 0.2 0.4 0.6 0.8 1.0 coverage and increases the interface recombination which is
Thickness(µm) Thickness(µm) the reason for the decreased performance of the device.
32 1.14 Among the three architectures, the second architecture
Glass/ZnO:Al/TiO2/CH3NH3SnI3/CuI/Au is showing the
JSC(mA/cm )

1.08
2

30
best performance at the optimum thickness of 0.6 μm.
Voc(V)

1.02
28
0.96
26 0.90
5.2 Influence of defect density of absorber layer
24 0.84
0.0 0.2 0.4 0.6 0.8 1.0
Thickness(µm)
0.0
model (1)
0.2 0.4 0.6 0.8 1.0 The important steps of photovoltaic action such as
model (2)
Thickness(µm) generation and recombination, occur inside the absorber
model (3)
layer. The nature of defects and the density of perovskite
material determine the performance of the device (Xing et
Coming to the second model, which has the planar junction
al., 2013). Usage of mesoporous TiO2 electrode covers the
architecture of Glass/ZnO:Al/TiO2/CH3NH3SnI3/
CuI/Au, photovoltaic characteristics are simulated by
absorber layer and lowers the quality of the film (Hao et al.,
2014). The recombination of charges due to the high defect
varying the thickness of absorber layer from 0.1 μm to
density (Nt), is caused by the poor quality of absorber layer.
 Optimisation of high efficiency tin halide perovskite solar cells using SCAPS-1D 225

From the literature large number of defect energy levels are is 82.10%, JSC is 31.77 mA/cm2 and VOC is
present inside the perovskite material (Mitzi et al., 1995; 1.12 V. Similarly, for the model (3), the PV parameters are
Yang et al., 2017). Gaussian distribution model perfectly PCE is 24.78%, FF is 68.82%, JSC is 32.03 mA/cm2 and VOC
describes the defect energy levels of the perovskite. is 1.12 V. As the defect states appear on the film surface,
The corresponding equations of Gaussian distribution the generated charges will collapse by falling into defect
model are: states which act as recombination centres. The
manufacturing of films without defects is a crucial task,
g D ( E ) = GMd exp ⎡⎣ − ( E − E pkd ) 2σ d2 ⎤⎦
2
(2) optimisation of defect density will improve the quality of
the film. In the simulated models, the optimised defect
g A ( E ) = GMa exp ⎡⎣ − ( E − E pka ) 2σ a2 ⎤⎦
2
(3) density is 1,014 cm–3. At this optimised value,
model (2), i.e., CuI-based tin halide perovskite architecture,
GMd, GMa are effective defect densities shows the best performance compared to the other models,
i.e., the PCE is 25.91%.
σd and σa are the standard energy deviations of the
Gaussian donor and acceptor levels
5.3 Influence of band gap of the absorber layer
Epkd, Epka are donor peak energy position measured
positive from Ec and the acceptor peak energy Suitable band gap of absorber improves the performance of
position measured positive from Ev. the device. Matching of band gaps of the HTM and ETM
facilitates the smooth flow of holes and electrons towards
The photovoltaic simulations of the three architectures are the contacts. From the literature, the tuneable band gap of
done by varying the defect density from 1,013 cm–3 to the tin halide perovskite material is from 1.3 eV to 2.15 eV.
1,018 cm–3. By adjusting the former optimised parameters the three
models are simulated to study the variation in the
Figure 3 Graph representing the variation of PV parameters with
photovoltaic parameters such as thickness, defect density.
the defect density of absorber layer (see online version
for colours) Albrecht et al. conducted the simulations of C-Si/tandem
junction solar cell and stated that the band coincidence
30
90
between the transport materials and absorber material
enhances the performance of the device. Optical absorption
80
25
Efficiency(%)

70
20
is largely affected by the band gap of the absorber layer.
FF(%)

60

Figure 4 represents the changes in the photovoltaic

15

50
10

5
40 parameters with the change in the band gap of the absorber
0
30 layer.
1E13 1E14 1E15 1E16 1E17 1E18 1E13 1E14 1E15 1E16 1E17 1E18
-3
Nt(cm ) Nt(cm )
-3

1.4
Figure 4 Graph representing the variation of PV parameters with
the band gap of absorber layer (see online version
32
JSC(mA/cm )
2

28 1.2
for colours)
VOC(V)

24
1.0
84
20 28
0.8 80
16 24
Efficiency(%)

76
0.6
12 72
FF(%)

20
1E13 1E14 1E15 1E16 1E17 1E18
1E13 1E14 1E15 1E16 1E17 1E18 68
-3
Nt(cm ) model(1)
Nt(cm )
-3 16
64
model(2)
model(3) 12 60

56
8
When we observe the graphs, all the photovoltaic 1.2 1.4 1.6 1.8 2.0
52
1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0
parameters such as PCE, FF, JSC, and VOC are dropped by Eg(eV) Eg(eV)
increasing the defect density of absorber layer from 32 1.6

1,013 cm–3 to 1,018 cm–3. Particularly for the model (1), i.e.,
JSC(mA/cm )
2

28
1.4
HTM free architecture by the introduction of defect states
VOC(V)

24

into the absorber layer, the efficiency started reducing at the 20 1.2

defect density of 1,013 cm–3, the observed PV parameters 16

such as PCE is 24.60%, FF is 83.42%, JSC is 31.69 mA/cm2 12

1.0

and VOC is 0.93V, when the defect density reaches to 1,018 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0 1.2 1.3 1.4 1.5 1.6 1.7 1.8 1.9 2.0

cm–3, the achieved values of PV parameters are very low. Eg(eV) Eg(eV)
An abrupt change in the FF is identified, due to the electric

As the band gap of absorber layer increases the photovoltaic

field variation inside the absorber layer (Usha et al., 2017a).
parameters decrease. For the three models at the band gap of
For model (2), when the defect density of absorber is
1.eV, the model (1) model (2) and
1,013 cm–3, the predicted parameters are PCE is 29.33%, FF
model (3) are showing the efficiencies 24.82%, 25.11%,
226 U. Mandadapu et al.

22.82% respectively. When the band gap reaches 2.2 eV, models are simulated and the final J-V curve is as shown in
the efficiencies of models drop to less than 10%. However, the Figure 6.
among the three models, model (2) is showing the highest
efficiency at the band gap of 2.2 eV. Figure 6 Graph representing the final J-V curve (see online
version for colours)

5.4 Influence of temperature 30

Operating temperature determines the PV characteristics of 20

a device. General operating temperature of the device is

JSC(mA/cm )
10

2
3,000 K, but at the outdoor conditions, it is more than the 0
operating temperature. Temperature changes influence the -10
Model(1)
Model(2)
Model(3)
series resistance and diffusion length ultimately leading to
-20
the changes in the performance of the device (Usha et al.,
2017b). While studying the temperature effect on the -30

performance of a device, the absorber layer is considered -40

0.0 0.2 0.4 0.6 0.8 1.0 1.2
with the former optimised parameters such as thickness,
Voltage(V)
defect density, band gap. All the three simulation models
show similar behaviour: as the temperature increases the PV
parameters are decreasing
6 Conclusions
Figure 5 Graph representing the variation of efficiency of the
models with the temperature (see online version Three different types of tin perovskite solar cell are
for colours) simulated using the SCAPS-1D. The simulation
demonstrates that the CuI-based CH3NH3SnI3 solar cell
26
Model(1) model [model (2)] is attaining a high PCE of 25.91%. This
Model(2) planar junction architecture is having remarkable benefits
24
Model(3) like low cost, non-toxic, easy processing. The influence of
material parameters such thickness, defect density, and band
Efficiency(%)

22
gap are simulated and optimised. The analysis of results
20 reveal that

18
1 Adjusting the absorber layer thickness can improve the
performance, the optimised thickness of the model is
16 0.6 μm.

280 300 320 340 360 380 400 420 440 460
Temperature( K)
0 performance. Observed that there is a strong relation
As shown in the graph, model (1) and model (2) are
showing better performance at higher temperature,
compared to the model (3). At the high temperature
deformation stress will be more and leads to the more
interfacial defects and less connectivity between the layers.
As the temperature increases, defect density inside the
layers increases and finally reduces the efficiency by
increasing the series resistance. In this comparison at the
highest temperature, i.e., at 4,500 K, the model (1) is having
the efficiency of 13.02%, the model (2) having the CuI as an
HTM is attaining the maximum efficiency of 18.01% and
model (3) is attaining the maximum efficiency of 15.93%.
Hence model (2) is showing the better performance at
higher temperature when compared to the remaining two
models. However, from the best operating temperature of
perovskite solar cell is 3,000 K.
2 Less defect density of the absorber improves the device
between the PCE and life time of carriers with the
defect density.
Astoundingly, for CuI-based tin halide perovskite solar cell,
a maximum PCE of 25.91%, VOC of 1.04V, JSC of
31.77mA/cm2 and FF of 78.18% are predicted. The
simulation results reveal the influence of material properties
and the architecture on the performance of the device. This
work will become a good guide for the design of low cost
high efficiency tin halide perovskite solar cells.
Acknowledgements
Authors great fully convey their thanks to Dr. M.
Burgelman, University of Gent for providing the free access
of SCAPS-1D.

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