Solar Energy 274 (2024) 112592

Contents lists available at ScienceDirect

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

Numerical modeling of a novel solar cell system consisting of electron

Transport material (ETM)/CaZrS3-based chalcogenide perovskites using
SCAPS-1D software
N. Chawki *, M. Rouchdi *, M. Alla, B. Fares *
Group of semiconductors and environmental sensor Technologies, Energy research center, Faculty of Sciences, Mohammed V University in Rabat, BP 1014, Rabat,
Morocco

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

Keywords: In this study, a device simulation of CaZrS3 material is reported for the first time, which makes this new study
Perovskite interesting, using the one-dimensional solarcell capacitance simulator Scaps − 1D. Therefore, we tried to propose
CaZrS3 low-cost Electron Transport Materials ETMs (TiO2, ZnO, and SnO2). The effect of thickness, doping concentra­
Solar cell
tion, working temperature, defect density, and back contact (C, Au, Ni, and Pt) on the device performance was
studied. In order to enhance the cell Power Conversion Efficiency (PCE), optimization of the device design key
parameters is performed. As a result, we have found that for Pt/CuO/CaZrS3/SnO2/FTO, Pt/CuO/CaZrS3/TiO2/
FTO, and Pt/CuO/CaZrS3/ZnO/FTO the PCE parameters are 34.56%, 34.52%, and 33.5% respectively. We
anticipate that our theoretical results will motivate photovoltaic researchers to experimentally actualize these
materials and their SCs.

enhance the performance, resulting in a solarcell with high PCE

1. Introduction
Recently investigated chalcogenide perovskites still require thor­
ough testing in various environments [1]. These materials have been the
subject of several experimental works [2,3,4]. The absorption co­
efficients α of chalcogenide perovskites are often substantially higher
than those of hybrid perovskites and traditional tetrahedral − bonding
crystals (GaAs and CuInGaSe2), reaching 105 cm− 1[5]. The 4d states are
less localized than the 3d states in Zr-based chalcogenide perovskites
(AZrS3, where A is an alkaline earth metal: Ca,Sr,orBa), which results in
a high absorption coefficient and low effectivemass of the charge carriers in
these compounds [6]. Different chalcogenide perovskites were produced
and studied by Perera et al. [1]. CaZrS3 is one of them, created by sul­
furizing its oxide equivalents at high temperatures. By using UV–vis and
photoluminescence tests, they were able to determine that it is a semi­
conductor with a bandgap between 1.73eV and 2.87eV.
Scaps − 1D has been used extensively in thin-film solar cell research
throughout the years to predict the thickness of layered structures and
investigate the impact of device design and materials characteristics on
photovoltaic performance [7,8,9]. We analyzed the lead-based perov­
skite solarcells by using Scaps − 1D, and discovered that optimizing the
thickness, doping levels and defect density of the active material could
exceeding 30% [10]. Analyzed and created by Mandadapu et al. [11],
the PSC used in Scaps − 1D has the following architecture:
Glass/FTO/PCBM/CH3NH3PbI3/PEDOT : PSS/Ag. They looked exam­
ined how the doping concentration in the top layer of the transistor
affected the performance of the solarcell, as well as the effect of absorber
layer thickness and defect density [11]. They achieved a maximum PCE
of 31.77%, FF of 81.58%, an excellent Jsc value of 25.60 mA/cm2 , and
Voc of 1.52V after optimizing all parameters [11].
In this study, we reported and simulated a stable and non-toxic
perovskite having Zr-based chalcogenide CaZrS3 as a photo-absorber
material, by employing Scaps − 1D, version3.3.08. By optimizing vari­
ables including thickness, doping density, working temperature, defect
density, and back contact with various configurations (different ETMs),
in order to meet commercialization problems.
1.1. Theoretical validation of CaZrS3 material for photovoltaic
application
CaZrS3 has an experimental band gap (1.9 eV), which is according to
the Shockley-Queisser beyond the ideal range (1.0–1.6 eV) for effective
single-junction solar cell absorbers [12]. However, this band gap may be
tuned by alloying with iso-valent elements such as B = Ti and/or X = Se,

* Corresponding authors.
E-mail addresses: najwa_chawki@um5.ac.ma (N. Chawki), m.rouchdi@um5r.ac.ma (M. Rouchdi), b.fares@um5r.ac.ma (B. Fares).

https://doi.org/10.1016/j.solener.2024.112592
Received 31 October 2023; Received in revised form 3 February 2024; Accepted 30 April 2024
Available online 4 May 2024
0038-092X/© 2024 International Solar Energy Society. Published by Elsevier Ltd. All rights reserved.
N. Chawki et al. Solar Energy 274 (2024) 112592

Nomenclature ZnO Zinc Oxide

SC Solar Cell
Symbols and Abbreviations VOC (V) Open circuit voltage
μn (cm2 /Vs) MobilityofElectron Jsc (mA/cm2 ) ShortCircuitcurrentdensity
µp (cm2 /Vs) Mobility of Hole Eg (eV) Band Gap
ND (cm− 3 ) Uniform Donor density χ (eV) Affinity of electron
NA (cm− 3 ) Uniform Acceptor density εr Relative dielectric permittivity
Ve (cm.s− 1 ) ElectronsthermalVelocity FTO Fluorine doped Tin Oxide
Vh (cm.s− 1 ) HolesthermalVelocity PCE PowerConversionEfficiency
W (nm) Thickness
Nt (cm− 3 ) Defect density
FF Fill Factor
CaZrS3 Chalcogenide perovskite
WT Working temperature
CuO Copper (II) Oxide (Cupric Oxide)
PSC Perovskitesolarcell
TiO2 Titanium dioxide
φ(ev) Workfunction
SnO2 Tin dioxide

A.M 1.5G Spectrum

Fig. 1. The simulation for CaZrS3 uses solar cell structures in a variety of combinations.

Table 1
Basic Scaps − 1D simulation parameters for each layer [5,10,19,20].
Parameters FTO TiO2 ZnO SnO2 CuO CaZrS3

W(nm) 10 varied varied varied 500 varied

Eg(eV) 3.5 3.2 3.2 3.6 1.2 1.9
χ (eV) 4 4 4.1 3.93 4.07 4
εr 9 100 8.1 8 18.1 4.06
Nc (cm− 3 ) 2.2x1018 1x1021 4.5x1018 3.6x1018 3x1019 8.9x1018
Nv (cm− 3 ) 1.8x1019 2x1020 1x1018 2.5x1019 5.5x1020 1.1x1019
µn (cm2 /Vs) 20 6x10-3 300 15 200 8.16
µp (cm2 /Vs) 10 6x10-3 1 1x10-2 20 5.96
ND (cm− 3 ) 1018 varied varied varied 0 0
NA (cm− 3 ) 0 0 0 0 7 x1018 varied
Nt (cm− 3 ) 1x1015 1x1015 1x1015 1x1015 − −

2
N. Chawki et al. Solar Energy 274 (2024) 112592

Table 2 rzr
Interface parameters. μ=
rs
Interf ace ETL/CaZrS3 CaZrS3/HTL

Def ecttype Neutral Acceptor With: (rca +rs ) corresponds Ca-S bond length and (rzr +rs ) to Zr-S bond
Capturecrosssectionf orelectronandholes(cm− 2 ) 10− 17 10− 18
10− 18 10− 19 length, rca and rzr indicate the ionic radii of large cations Ca and Zr,
Energeticdistribution Single Single whereas rs represents the ionic radius of a smaller halide anion. In order
Totaldensity(cm− 2 ) 109 109 to build a strong perovskite structure, the tolerance factor should be
√̅̅̅
between 0.71 and 1 [12], and the octahedral factor between 2 − 1 et
√̅̅̅
3 − 1 [14].
Table 3 For our proposed structure based on CaZrS3, the calculated tolerance
Work function of contacts used in the factor (τ) is 0.784 resulting in a distorted perovskite structure [12]. The
simulation.
greatest μ value 0.391, is reached for CaZrS3 (rzr = 0.72 Å, rs = 1.84 Å),
Contact φ(eV) explaining why most experimental research to-date focus on such mol­
FTO 4.4 ecules [14].
Au 5.1
Ni 5.5 2. Device modeling
C 5
Pt 5.7
2.1. Methodology

which increases stability, optical and electrical characteristics, boosting
the material’s performance and making it suitable for various applica­
tions [12]. The structural stability of CaZrS3 can be analyzed by two key
parameters: Goldschmidt tolerance factor (τ)definedasthefunctionofIconic
RadiiandaDimensionlessParameter, and the octahedral factor (µ) display
the relation between theionicradiiofBcationandXanion, they are stated in
the following equations [12,13]:
r + rs
τ = √̅̅̅ca
2(rzr + rs )
Currently, numerical simulation is crucial for understanding the
physical characteristics and design of SC made of crystalline, poly­
crystalline, and amorphous materials [15,16,17,18]. The cell consists of
FTO/ETM/CaZrS3/CuO. A comparative examination of devices
employing TiO2 , ZnO, and SnO2 as ETMs, CaZrS3 as a light absorber, CuO
as an HTM, gold (Au) and FTO as back and front contacts, respectively,
allowed for the initial stage of screening ETMs. The nature of the ETM
was then adjusted by this study, according to Fig. 1. The effect of varied
back contacts on device performance was also looked at using CuO as the
HTM, CaZrS3 as the absorber, and different ETMs.

Fig. 2. Voc, Jsc, FF and PCE photovoltaic parameters of different buffer layers thicknesses used in the simulation of CuO/CaZrS3/SnO2/FTO, CuO/CaZrS3/TiO2/FTO
and CuO/CaZrS3/ZnO/FTO structures.

3
N. Chawki et al.
Fig. 3. Voc, Jsc, FF and PCE photovoltaic parameters of different buffer layers doping concentrations used in the simulation of CuO/CaZrS3/SnO2/FTO, CuO/CaZrS3/
TiO2/FTO and CuO/CaZrS3/ZnO/FTO structures.
2.2. Device simulation parameters
For each layer (FTO, TiO2, ZnO, SnO2, CaZrS3, and CuO) in the
structure, the input parameters used in Scaps − 1D, such as thickness, Eg,
χ, εr, CB and VB effective densities of states, µn and µp, shallow acceptor
and donor densities NA and ND, respectively, and defect density Nt, are
listed in Table 1. Other factors, such as the thermal velocities of the
electrons and holes, are taken to be constant throughout all layers (=107
cm/s). We also introduced the ETL/CaZrS3 and CaZrS3/HTL interface
defect layers (IDLs), as indicated in Table 2. All simulations employ the
AM1.5Gspectrum with an incidence power of 1000W/m2 , a scanning
voltage range of V1 = 0V to V2 = 1.2V, and an operating temperature of
300 K. Additionally, the working point’s default values, including its
numerical parameters, have been set. Table 3 lists the work functions of
Gold (Au), Carbon (C), Nickel (Ni), Platinum (Pt), as well as fluorine-
doped tin oxide FTO (front contact).
3. Results and discussions
3.1. Performance of different structures of solar cells based on CaZrS3
absorber layer, using different ETMs; effect of buffer layer’s thickness and
doping concentration
The structure was subjected to simulations with various buffer layers
(SnO2, TiO2, and ZnO) to examine the impact of their thickness and
doping concentration (Fig. 2 and 3). For the initial simulation stages, a
fixed CaZrS3 layer of 200 nm was used with a buffer layer thickness
range of 10 to 100nm. The buffer layer included a single defect with a
1015 cm− 3 defect density [21,22]. Open circuit voltage (Voc ),
4
Solar Energy 274 (2024) 112592
shortcircuitcurrentdensity (Jsc ), fillfactor (FF), and efficiency (η) of solarcells
are just a few of the characteristics that change as the buffer layer’s
thickness increases (Fig. 2).
In Fig. 2, forallgraphs : the black line corresponds to SnO2, the red line
to TiO2, and the blue line to ZnO as tampon layers. The Voc and Jsc as a
function of thickness of all buffer layers change very slowly. The energy
required for photons to absorb those with greater wavelengths and form
an electron-hole pair decreases when a material’s band gap widens,
causing the current density to drop during short circuits [21,22]. Due to
the influence of seriesresistance, which increases with thickness and
lowers the maximum possible output power, the fill factor exhibits a
declining tendency for all buffer layers (Fig. 2) [21]. The efficiency
curves for the various buffer layers, which track the development of the
filling factor, are shown as a final illustration. The efficiency of the
solarcell for the SnO2 and TiO2 buffer layers remains unchanged up to a
thickness of 40 nm in which the efficiency drops. While for the ZnO
buffer layer the efficiency decreases from 10 nm. Voc, Jsc, and fill factor
all work together to affect yields. Be aware that additional trapping
layers produced by the flaw may capture the incident photon, reducing
solar cell performance [23,24].
Fig. 3 depicts the photovoltaic characteristics of a SC model as a
function of the doping concentration of the SnO2, TiO2, and ZnO layers.
The carrier concentration of the buffer layers varied between 1014 and
1018 cm− 3, respectively. Jsc showed similar behavior to Voc at carrier
concentrations of SnO2, TiO2, and ZnO. The increase in FF with
increased carrier concentration of SnO2, TiO2, and ZnO was caused by a
drop in Rs (seriesresistance), which was seen in the PCE (see Fig. 3)
[21,22]. The optimal efficiencies obtained for SCs based on SnO2, TiO2
and ZnO buffer layers are respectively 17.34 %, 17.53 % and 16.92 %,
N. Chawki et al. Solar Energy 274 (2024) 112592

85
0.624 FTO/SnO2/CaZrS3/CuO FTO/SnO2/CaZrS3/CuO
FTO/TiO2/CaZrS3/CuO 80 FTO/TiO2/CaZrS3/CuO
0.622
FTO/ZnO /CaZrS3/CuO
75 FTO/ZnO /CaZrS3/CuO
0.620

0.618 70

0.616 65

FF(%)
Voc(V)

0.614 60

0.612 55

0.610
50
0.608
45
0.606
40
0.02 0.04 0.06 0.08 0.10 0,02 0,04 0,06 0,08 0,10
Thickness (µm) (CaZrS3) Thickness (µm) (CaZrS3)

36.0 18
FTO/SnO2/CaZrS3/CuO
35.2 17
FTO/TiO2/CaZrS3/CuO
16
34.4 FTO/SnO2/CaZrS3/CuO FTO/ZnO /CaZrS3/CuO
15
FTO/TiO2/CaZrS3/CuO
33.6
14
FTO/ZnO /CaZrS3/CuO
Jsc(mA/cm2)

PCE (%)
32.8 13

12
32.0
11
31.2
10
30.4
9

29.6 8

7
0.02 0.04 0.06 0.08 0.10 0,02 0,04 0,06 0,08 0,10
Thickness (µm) (CaZrS3) Thickness (µm) (CaZrS3)

Fig. 4. Voc, Jsc, FF and PCE photovoltaic parameters of absorber layer thickness used in the simulation of CuO/CaZrS3/SnO2/FTO, CuO/CaZrS3/TiO2/FTO and CuO/
CaZrS3/ZnO/FTO structures.

for an optimal thicknesses equal to 40, 20 and 20 nm, and for optimal
doping concentrations equal to 1016, 1017 and 1017 cm− 3.
3.2. Effect of the absorber thickness and doping concentration on PV
parameters
The difficulty in solar energy is to create SCs that are affordable,
ecologically sustainable, and give high ɳ(%) utilizing incredibly thin
absorbent layers [25]. Achieving the best cellular performance is made
possible by maximizing the concentration and thickness of the absorbing
layer carriers, which have a significant impact on the structural design of
SCs. The doping concentration and thickness of the CaZrS3 absorbing
layer were varied between 1013 and 1017 cm− 3 and between 20 nm and
100 nm, respectively, whose aim is to explore cellular performance.
Fig. 4 shows that one important factor affecting a cell’s performance
is the thickness of the CaZrS3 absorption layer. Modifying this layer’s
thickness can reduce a cell’s ability to convert electrical energy into
usable form. The Voc marginally rises as the CaZrS3 absorbing layer is
made thicker and more concentrated [21,22]. With an acceptor carrier
concentration of 1015 cm− 3, a 20 nm thick absorbing layer, and high Jsc,
the simulated device may yield. The lifespan of photogenerated elec­
trons is reduced when acceptor carrier concentration rises, which lowers
the carrier collection at the interface and causes Jsc to weakly decreases
[21,22].
The FF decreased for all three structures significantly as the thickness
of the CaZrS3 increased due to an increase in the resistance of the device
series [21,22]. With a doping concentration equal to 1015 cm− 3 and a
thickness of 20 nm, the simulated device is capable of having η(%) of
17.7376 %, 17.5357 %, and 17.5714 % for the cells CuO/CaZrS3/SnO2/
FTO, CuO/CaZrS3/TiO2/FTO and CuO/CaZrS3/ZnO/FTO respectively
(see Fig. 5). The performance of the device is negatively affected by an
increase in the carrier concentration of the absorbing layer (CaZrS3 >
1015cm− 3) (increase in Auger recombination [21,22]).
3.3. Effect of working temperature on PV parameters
We investigated how working temperature (WT) affects the perfor­
mance of our PV cells. It has a significant impact on the device’s thermal
stability. Despite 300 K is usually used as a standard temperature, the
solar cell may be subjected to high temperatures when operating. To
investigate the impact of temperature on the cell performance, we
analyzed temperatures ranging from 280 K to 400 K (Fig. 6). The PCE
decreases gradually with increasing temperature for all SnO2, TiO2, and
ZnO (as the temperature rises, PV cells generate less power, resulting in
a lower PCE [4]). It is worth mentioning that even higher temperatures
don’t have a major impact on cell performance compared with halide
perovskites [26].

5
N. Chawki et al.
Fig. 5. Voc, Jsc, FF and PCE photovoltaic parameters of absorber layer doping concentration used in the simulation of CuO/CaZrS3/SnO2/FTO, CuO/CaZrS3/TiO2/
FTO, and CuO/CaZrS3/ZnO/FTO structures.
Fig. 6. Effect of increasing temperature on the PCE for CuO/CaZrS3/SnO2/
FTO, CuO/CaZrS3/TiO2/FTO, and CuO/CaZrS3/ZnO/FTO.
3.4. Effect of defect density on PV parameters
It is evident that the cell’s performance is affected by the defect
density Nt. This section examines how the defect density affects the PCE
for each ETM, varied from 1015 to 1018 cm− 3 (Fig. 7). We can see from the
6
Solar Energy 274 (2024) 112592
Fig. 7. Effect of increasing defect density on the PCE for CuO/CaZrS3/SnO2/
FTO, CuO/CaZrS3/TiO2/FTO, and CuO/CaZrS3/ZnO/FTO.
figure that the PCE remains constant as the defect density increases until
it reaches a value of 1017 cm− 3 , where it begins to decrease. This
behavior is maybe caused by a reduction in the carrier lifetime with
increasing defect density. As a result, high recombination occurs and a
lower PCE value is obtained [27].
N. Chawki et al. Solar Energy 274 (2024) 112592

Fig. 8. Quantum efficiency and current density at optimal conditions of CuO/CaZrS3/SnO2/FTO, CuO/CaZrS3/TiO2/FTO and CuO/CaZrS3/ZnO/FTO.

Table 4
Ea AkT J00
Voc = − ln( )
The value of PV parameters of the Au/CuO/CaZrS3/SnO2/FTO, Au/CuO/ q q JL
CaZrS3/TiO2/FTO, and Au/CuO/CaZrS3/ZnO/FTO at optimal conditions.
With: Ea is the interface recombination’s activation energy, J00 the
PV parameters Voc (V) Jsc (mA/cm) FF(%)
reverse saturation current, JL the photocurrent, and A the ideality factor
η(%)
Structures

FTO/SnO2/CaZrS3/CuO 0.606707 35.72518528 81.8356 17.7376

FTO/TiO2/CaZrS3/CuO 0.606776 35.73098049 80.8815 17.5357
FTO/ZnO /CaZrS3/CuO 0.606759 35.72606890 81.0596 17.5714 Table 6
The PCE of the Pt/CuO/CaZrS3/SnO2/FTO, Pt/CuO/CaZrS3/
TiO2/FTO and Pt/CuO/CaZrS3/ZnO/FTO after all
3.5. Current-voltage characteristics and quantum efficiency optimizations.
Structures η(%)
Using the previously mentioned input parameters, the optimal
Pt/CuO/CaZrS3/SnO2/FTO 34.56
thickness, and density values, we can extract the J-V and Qe curves that Pt/CuO/CaZrS3/TiO2/FTO 34.52
were calculated using Scaps − 1D in environments dark and light with Pt/CuO/CaZrS3/ZnO/FTO 33.5
sunshine in standard AM1.5 conditions as shown in Fig. 8, to present the
electrical behavior under varied operating conditions of the suggested
structure. The three simulated devices demonstrated efficiencies of
17.7376 %, 17.5357 % and 17.5714 % for the CuO/CaZrS3/SnO2/FTO,
CuO/CaZrS3/TiO2/FTO and CuO/CaZrS3/ZnO/FTO solar cells respec­
tively (See Table 4).

3.6. Comparative study

The findings of past research on SC based on Zr-based perovskites

with various buffer layers are compared in Table 5. As we can see, the
PCE value derived from this work is high in comparison to the theo­
retical values given for other solar cells.Table 6.

3.7. Activation energy

It is worthy to mention that interfaces recombination sites (more

specifically for ETL/Absorber interface) reduces the performance of
solar cells [31]. To find out whether this interface recombination exists,
we need to identify its activation energy (Ea ). The following mathe­
Fig. 9. Activation energy corresponds to SnO2/CaZrS3, TiO2/CaZrS3, and ZnO/
matical relationship between open-circuit voltage (Voc) and tempera­
CaZrS3 interfaces respectively.
ture (T) is [31]:

Table 5
Comparison of the PV properties of Zr-based solarcells with different buffer layers.
PV parametersStructures Voc (V) Jsc (mA/cm2 ) FF(%) η(%) Ref

FTO/TiO2/BaZrS3/Spiro-OMeTAD/Au 0.70 22.00 79.40 12.12 [28]

FTO/TiO2/BaZrSe3/Spiro-OMeTAD/Au 0.69 24.57 78.89 13.45 [29]
FTO/TiO2/BaZrS3/Cu2O/Au 1.16 12.24 87.13 12.42 [30]
FTO/SnO2/CaZrS3/CuO 0.606707 35.72518528 81.8356 17.7376 This work
FTO/TiO2/CaZrS3/CuO 0.606776 35.73098049 80.8815 17.5357 This work
FTO/ZnO/CaZrS3/CuO 0.606759 35.72606890 81.0596 17.5714 This work

7
N. Chawki et al.
Fig. 10. Effect of varying back contact on the PCE for CuO/CaZrS3/SnO2/FTO,
CuO/CaZrS3/TiO2/FTO, and CuO/CaZrS3/ZnO/FTO.
of the diode. In Fig. 9, we can observe that our proposed structures have
activation energies: 1.8 eV, 1.09 eV, and 1.1 eV, which corresponds to
ZnO/CaZrS3, TiO2/CaZrS3, and SnO2/CaZrS3 interfaces respectively.
This activation energy is close to the CaZrS3 band gap (Eg = 1.9 eV) for
ZnO/CaZrS3, while it is a little further away for TiO2/CaZrS3, and SnO2/
CaZrS3. The major recombination process is determined by the differ­
ential between Ea and Eg [31]. If this difference is not too great, as in our
case, this indicates that less recombination takes place between the in­
terfaces [31].
3.8. Effect of the back contact on PV parameters
We tested the effectiveness of several back contacts (C, Au, Ni, and
Pt) in our FTO/ETM (ZnO, TiO2, and SnO2)/CaZrS3/CuO structure. Our
goal was to find the most efficient back contact with similar properties to
Gold “Au”. Fig. 10 shows the efficiency of our simulated perovskite-
based PV cell with different back contacts, such as C (5 eV), Au (5.1
eV), Ni (5.5 eV), and Pt (5.7 eV) [4]. We concluded that increasing the
metal work function improves our cell efficiency. Therefore, Pt could
successfully replace gold and give an excellent cell performance.
4. Conclusion
In the present work, the SC structures used for this simulation study
are CuO/CaZrS3/SnO2/FTO, CuO/CaZrS3/TiO2/FTO, and CuO/CaZrS3/
ZnO/FTO; they were simulated by Scaps − 1D simulation where CaZrS3 is
used as an absorber. SnO2, TiO2, and ZnO are used as buffer layers while
FTO is a transparent layer. This work aims to study the characteristics of
the proposed SC, as well as optimize the parameters (thickness, carrier
concentration, working temperature, defect density, and back contact)
of the structure studied in order to improve its photovoltaic conversion
efficiency. It was demonstrated that the three optimized devices had an
efficiency of 34.56 %, 34.52 %, and 33.5 % for the cells: Pt/CuO/
CaZrS3/SnO2/FTO, Pt/CuO/CaZrS3/TiO2/FTO, and Pt/CuO/CaZrS3/
ZnO/FTO, respectively. The SC proposed in this work with these char­
acteristics showed better PCE. We anticipate that this work will soon
contribute value to the manufacturing of high-efficiency solar cells
based on CaZrS3.
Funding
No funding available for the proposed work.
8
Solar Energy 274 (2024) 112592
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.
Data availability:
There is no additional data available for the proposed work.
Code availability: There is no code available for the proposed work.
Acknowledgments
The authors would like to thank Mr. Marc Burgelman for ensuring
that SCAPS-1D software was available.
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.
Authors’ contributions:
N. Chawki, B. Fares analyze simulation study and drafted the
manuscript.
M. Rouchdi updated the draft file of manuscript.
Conflict of interest: We all the authors confirm that there is no
conflict of interest.
Ethics approval: No ethics approval is required for proposed work.
Consent to participate: For proposed work, no consent to partici­
pate is required.
Consent for publication: We all the authors are agree to publish the
manuscript content. The proposed work is original and have not sub­
mitted or considered for publication elsewhere.
References
[1] S. Perera, et al., Chalcogenide perovskites - an emerging class of ionic
semiconductors, Nano Energy 22 (2016) 129–135, https://doi.org/10.1016/j.
nanoen.2016.02.020.
[2] H. Zitouni, N. Tahiri, O. El Bounagui, H. Ez-Zahraouy, Electronic, optical and
transport properties of perovskite BaZrS3 compound doped with Se for
photovoltaic applications, Chemical Physics 538 (2020) 110923, https://doi.org/
10.1016/j.chemphys.2020.110923.
[3] H. Shaili, et al., Synthesis of the Sn-based CaSnS3 chalcogenide perovskite thin film
as a highly stable photoabsorber for optoelectronic applications, Journal of Alloys
and Compounds 851 (2021) 1–9, https://doi.org/10.1016/j.jallcom.2020.156790.
[4] N. Chawki, M. Rouchdi, M. Alla, et B. Fares, « Simulation and analysis of high-
performance hole transport material SrZrS3-based perovskite solar cells with a
theoretical efficiency approaching 26% », Solar Energy, vol. 262, p. 111913, sept.
2023, doi: 10.1016/j.solener.2023.111913.
[5] Y. Nishigaki et al., « Extraordinary Strong Band-Edge Absorption in Distorted
Chalcogenide Perovskites », Solar RRL, vol. 4, no 5, 2020, doi: 10.1002/
solr.201900555.
[6] M. Kumar, A. Singh, D. Gill, S. Bhattacharya, Optoelectronic Properties of
Chalcogenide Perovskites by Many-Body Perturbation Theory, Journal of Physical
Chemistry Letters 12 (22) (2021) 5301–5307, https://doi.org/10.1021/acs.
jpclett.1c01034.
[7] M. Burgelman, J. Verschraegen, S. Degrave, P. Nollet, Modeling thin-film PV
devices, Progress in Photovoltaics: Research and Applications 12 (2–3) (2004)
143–153, https://doi.org/10.1002/pip.524.
[8] K. Marc Burgelman, Decock, A. Niemegeers, et J. Verschraegen, SCAPS manual.
2021.
[9] M. Al-hattab, E. Oublal, M. Sahal, L. Moudou, O. Bajjou, et K. Rahmani, « Ab Initio
Investigation for Solar Technology on the Optical and Electronic Properties of
Double Perovskites Cs 2 AgBiX 6 (X = Cl , Br , I) », vol. 12, no 9, 2023, doi:
10.1149/2162-8777/acf7ed.
[10] M. Alla et al., « Optimized CH3NH3PbI3-XClX based perovskite solar cell with
theoretical efficiency exceeding 30% », Optical Materials, vol. 124, no February, p.
112044, 2022, doi: 10.1016/j.optmat.2022.112044.
[11] U. Mandadapu, Simulation and Analysis of Lead based Perovskite Solar Cell using
SCAPS-1D, Indian Journal of Science and Technology 10 (1) (2017) 1–8, https://
doi.org/10.17485/ijst/2017/v11i10/110721.
[12] M. D. Kassa, N. G. Debelo, et M. M. Woldemariam, « The study of structural,
electronic, and optical properties of Ti- substituted CaZr1-xTix S3 (x=0.00, 0.25,
0.50, 0.75, and 1.00) for optoelectronic applications: Using GGA and GGA+U »,
Solid State Communications, vol. 371, p. 115255, oct. 2023, doi: 10.1016/j.
ssc.2023.115255.
N. Chawki et al.
[13] M. Samiul Islam et al., « Defect Study and Modelling of SnX3-Based Perovskite
Solar Cells with SCAPS-1D », Nanomaterials, vol. 11, no 5, Art. no 5, mai 2021, doi:
10.3390/nano11051218.
[14] K. V. Sopiha, C. Comparotto, J. A. Márquez, et J. J. S. Scragg, « Chalcogenide
Perovskites: Tantalizing Prospects, Challenging Materials », Advanced Optical
Materials, vol. 10, no 3, p. 2101704, févr. 2022, doi: 10.1002/adom.202101704.
[15] H. Arbouz, A. Aissat, J.P. Vilcot, Modeling and optimization of CdS/
CuIn1− xGaxSe2 structure for solar cells applications, International Journal of
Hydrogen Energy 41 (45) (2016) 20987–20992, https://doi.org/10.1016/j.
ijhydene.2016.06.104.
[16] A. Morales-Acevedo, N. Hernández-Como, G. Casados-Cruz, Modeling solar cells: A
method for improving their efficiency, Materials Science and Engineering b: Solid-
State Materials for Advanced Technology 177 (16) (2012) 1430–1435, https://doi.
org/10.1016/j.mseb.2012.01.010.
[17] F. Wang, et al., Considerably improved photovoltaic performance of carbon
nanotube-based solar cells using metal oxide layers, Nature Communications 6
(2015) 1–7, https://doi.org/10.1038/ncomms7305.
[18] M. Al-Hattab, et al., Novel Simulation and Efficiency Enhancement of Eco-friendly
Cu2FeSnS4/c-Silicon Tandem Solar Device, Silicon (2023), https://doi.org/
10.1007/s12633-023-02582-5.
[19] M. Abdelfatah, A.M. El Sayed, W. Ismail, S. Ulrich, V. Sittinger, A. El-Shaer, SCAPS
simulation of novel inorganic ZrS2/CuO heterojunction solar cells, Scientific
Reports 13 (1) (2023) 1–14, https://doi.org/10.1038/s41598-023-31553-4.
[20] M.G. Helander, M.T. Greiner, Z.B. Wang, W.M. Tang, Z.H. Lu, Work function of
fluorine doped tin oxide, Journal of Vacuum Science & Technology a: Vacuum,
Surfaces, and Films 29 (1) (2011) 011019, https://doi.org/10.1116/1.3525641.
[21] M. Al-Hattab, L. Moudou, M. Khenfouch, O. Bajjou, Y. Chrafih, K. Rahmani,
Numerical simulation of a new heterostructure CIGS/GaSe solar cell system using
SCAPS-1D software, Solar Energy 227 (July) (2021) 13–22, https://doi.org/
10.1016/j.solener.2021.08.084.
[22] M. Al-Hattab, E. Oublal, M. Sahal, L. Moudou, O. Bajjou, et K. Rahmani,
« Simulation study of the novel Ag2MgSn(S/Se)4 chalcogenide tandem solar device
Solar Energy 274 (2024) 112592
employing monolithically integrated (2T) configurations », Solar Energy, vol. 248,
p. 221‑229, déc. 2022, doi: 10.1016/j.solener.2022.11.024.
[23] E. Oublal, M. Sahal, A. Ait Abdelkadir, New theoretical analysis of a novel hetero-
junction SnS/CdS solar cell with homo-junction P-P+ in the rear face-numerical
approach, Current Applied Physics 39 (May) (2022) 230–238, https://doi.org/
10.1016/j.cap.2022.05.008.
[24] A. Ait Abdelkadir, E. Oublal, M. Sahal, et A. Gibaud, « Numerical simulation and
optimization of n-Al-ZnO/n-CdS/p-CZTSe/p-NiO (HTL)/Mo solar cell system using
SCAPS-1D », Results in Optics, vol. 8, no April, p. 100257, 2022, doi: 10.1016/j.
rio.2022.100257.
[25] M.A. Rahman, Design and simulation of a high - performance Cd - free - Cu 2 SnSe
3 solar cells with SnS electron - blocking hole transport layer and - TiO 2 electron
transport layer by SCAPS - 1D, SN Applied Sciences 3 (2) (2021) 1–15, https://doi.
org/10.1007/s42452-021-04267-3.
[26] K. Sobayel et al., « A comprehensive defect study of tungsten disulfide (WS2) as
electron transport layer in perovskite solar cells by numerical simulation », Results
in Physics, vol. 12, p. 1097‑1103, mars 2019, doi: 10.1016/j.rinp.2018.12.049.
[27] N. Chawki, R. Essajai, M. Rouchdi, M. Braiche, M. Al-Hattab, et B. Fares, « Efficacy
analysis of BaZrS 3 -based perovskite solar cells: investigated through a numerical
simulation », Advances in Materials and Processing Technologies, p. 1‑14, janv. 2024,
doi: 10.1080/2374068X.2024.2307093.
[28] P. Thakur, N. Kumar, P. Neffati, R. Sharma, Design and simulation of chalcogenide
perovskite BaZr(S, Se)3 compositions for photovoltaic applications, Physica Scripta
98 (6) (2023) 065921, https://doi.org/10.1088/1402-4896/accfc6.
[29] N. Thakur, P. Kumar, P. Sharma, Simulation study of chalcogenide perovskite
(BaZrSe3) solar cell by SCAPS-1D, Materials Today: Proceedings no xxxx (2023)
1–5, https://doi.org/10.1016/j.matpr.2023.01.012.
[30] S. Karthick, S. Velumani, J. Bouclé, Chalcogenide BaZrS3 perovskite solar cells: A
numerical simulation and analysis using SCAPS-1D, Optical Materials 126 (March)
(2022) 1–10, https://doi.org/10.1016/j.optmat.2022.112250.
[31] M. K. Sobayel et al., « Efficiency enhancement of CIGS solar cell by cubic silicon
carbide as prospective buffer layer », Solar Energy, vol. 224, p. 271‑278, août 2021,
doi: 10.1016/j.solener.2021.05.093.