JOURNAL OF NANO- AND ELECTRONIC PHYSICS ЖУРНАЛ НАНО- ТА ЕЛЕКТРОННОЇ ФІЗИКИ

Vol. 16 No 1, 01014(4pp) (2024) Том 16 № 1, 01014(4cc) (2024)

REGULAR ARTICLE
Electron Transport Layer Material Optimization for Cs 2AgBiBr6
Based Solar Cell Using SCAPS

Sanat Das1, Prakash Babu Kanakavalli2, Sreevardhan Cheerla3, Sujubili Narzary1, Priyanko Protim
Gohain1, Kunal Chakraborty1, Samrat Paul1,* 
1 Advanced Materials Research and Energy Application Laboratory (AMREAL), Department of Energy Engineering,
North-Eastern Hill University, Shillong-793022, Meghalaya, India
2 Department of Mechanical Engineering, Velagapudi Ramakrishna Siddhartha Engineering College,

Kanuru-520007, Andhra Pradesh, India

3 Department of Electronics and Communication Engineering, Koneru Lakshmaiah Education Foundation Green

Fileds, Vaddeswaram-522302, Andhra Pradesh, India

(Received 15 January 2024; revised manuscript received 17 February 2024; published online 28 February 2024)

The toxicity and stability concerns of lead based perovskite solar cells have limited the commercializa-
tion. The lead-free Cesium based double perovskite could be a viable answer to these issues. In this present
work a theoretical analysis of Cesium based double perovskite solar cell using Spiro-OMeTAD as hole
transport layer and effect of different ETLs such as SnO2, ZnO-NR, TiO2 and CdS has been studied. The
optimized active layer thickness of 0.3 m has been used and a device structure of FTO/ETLs/Cs2Ag-
BiBr6/Spiro-OMeTAD/Cu was simulated. The Solar Cell Capacitance Simulator (SCAPS-1D) was used for
one dimensional simulation and analysis. The maximum PCE of 5.62 % was found using SnO2 as ETL. The
device performance has been optimized by employing various ETLs and the most suitable ETL for this struc-
ture was found to be SnO2. The maximum quantum efficiency of 86.09 % has been found for SnO 2 electron
transport layer. The simulation results obtained in this study are encouraging and will provide insightful
guidance in replacing toxic Pb-based perovskite with eco-friendly inorganic perovskite solar cell.

Keywords: SCAPS-1D, Double perovskite, Solar cell, Photovoltaic, Optimization, Electron transport layer,
Hole Transport Layer, Quantum Efficiency, PCE, FF.

DOI: 10.21272/jnep.16(1).01014 PACS numbers: 73.50.Pz, 88.40.jp

1. INTRODUCTION efficient and lead-free double perovskite solar cell, by con-

sidering different ETLs. The most suitable ETL for the
The rapid utilization of fossil fuels has drawn atten- proposed device structure has been found without doing
tion to alternative energy resources. Out of many avail- any experimental efforts which takes a lot of resources.
able renewable energy sources, solar energy is the most
promising and widely preferred [1-5]. In the recent past, 2. METHODOLOGY AND DEVICE
organic-inorganic metal halide perovskite solar cells ARCHITECTURE
have been explored as an alternative to silicon-based so-
lar cells for improving efficiency and are also preferred The theoretical study of the device helps us in under-
because of low manufacturing cost [6-10]. Lead (Pb) hal- standing the device mechanism without actual fabrication.
ide perovskites have excellent optoelectronic properties It also gives an outline of the performance of the device. To
but the toxicity of Pb and poor stability are the principal study the solar cell device theoretically, SCAPS-1D solar
reasons for not being suitable for commercial applica- cell simulation program for the simulation of the proposed
tions [11-16]. Lead-free double perovskites such as device has been used. This software was developed by Uni-
Cs2AgBiBr6 have attractive optical and electronic prop- versity of Gent, Belgium in 2000 and is freely available now
erties. In this work, fully inorganic Cs2AgBiBr6 as the [16-19]. The SCAPS program facilitates the modeling of
absorber layer in the lead-free double perovskite solar planar as well as graded device structures up to seven lay-
cell (DPSC) n-i-p structure has been considered. Spiro- ers and it has also the capability of computing the band
OMeTAD was employed as the hole transport layer. Flu- alignment diagram, current-voltage characteristics, quan-
orine-doped tin oxide and copper were employed as the tum efficiency, recombination and generation currents and
front and back contact respectively. The DPSC structure other important parameters of the device. The SCAPS-1D
FTO/ETLs/Cs2AgBiBr6/Spiro-OMeTAD/Cu was opti- is a one dimensional solar cell simulation program based
mized by applying the various ETLs. The optimized on three coupled differential equations, namely Poisson’s
thickness of the absorber layer was used. All these sim- equation, the continuity equation for the electrons and the
ulations were performed using SCAPS-1D. continuity equation for holes as follows:
The main purpose of this present work is to find an

* Correspondence e-mail: [email protected]

2077-6772/2024/16(1)01014(4) 01014-1 https://jnep.sumdu.edu.ua

 2024 The Author(s). Journal of Nano- and Electronics Physics published by Sumy State University. This article is
distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license.
Cite this article as: S. Das et al., J. Nano- Electron. Phys. 16 No 1, 01014 (2024) https://doi.org/10.21272/jnep.16(1).01014
SANAT DAS, PRAKASH BABU KANAKAVALLI ET AL. J. NANO- ELECTRON. PHYS. 16, 01014 (2024)

VB effective density of states 1.8E+19 1.8E+19 1.0E+16

d  d 
   x  
(Nv), cm – 3
dx  dx  (1) Electron mobility (n), 20 2.0E-4 11.81
cm2V – 1s – 1
 q  p  x   n  x   N d x   N a  x   pt  x   nt  x  Hole mobility (p), 10 2.0E-4 0.49
cm2V – 1s – 1
Donor density (Nd), cm – 3 1.0E+18 0 1.0E+19
Acceptor density (Na), cm – 3 0 1.0E+18 1.0E+19
dpn p  pn0
 Gp  n  Defect Density (Nt), cm – 3 1.0E+15 1.0E+14 9.1E+16
dt p
(2) The values of parameters not included in the table are
d dp d2 pn set identical for all layers. Neutral Gaussian distribution
 pn  p   p n  Dp
dx dx dx 2 defect is adopted with characteristic energy being set to
dnp n  n p0 d 0.1 eV. The electron and hole capture cross section is set to
 Gn  p  n p n  9  10 – 15 cm2 with the thermal velocity of both carriers
dt n dx
(3) fixed at 107 cm/s. The ETL plays an important role in the
dnp d2np device to extract the electrons from the perovskite layer
 n  Dn
dx dx 2 and block the recombination between electrons in the FTO
and holes in the perovskite layer [23-26]. Till now, TiO2 has
Here, D is diffusion coefficient, 𝛹 is electronic poten- been used as an ETL in most reported PSCs. TiO2 ETLs
tial, q is electron charge, G is generation rate, 𝜉 is per- were widely applied in dye-sensitized solar cells. The con-
mittivity, and n, p, nt, and pt are free holes, free elec- duction band maximum (CBM) and valence band maxi-
trons, trapped holes, and trapped electrons, respec- mum (VBM) of TiO2 are – 4.4 eV and – 7.63 eV respectively
tively. Na– refers to ionized acceptor like doping concen- which guarantee not only efficient electron transport from
tration, and Nd+ stands for ionized donor-like doping the perovskite layer but efficient hole-blocking ability at
concentration. the perovskite interface. The thickness and contact optimi-
zation of the ETL is very important to get maximum effi-
ciency. But too thick ETL can minimize the recombination
in the device and the electron flow may be hampered due
to high resistance. Thus, contact between FTO and ETL
should be considered carefully [12-16].
Table 2 – SCAPS 1-D input material parameters used in the
solar cell simulation for different ETL materials
Parameter ETL1 ETL2 ETL3 ETL4
SnO2 TiO2 ZnO-NR CdS
Thickness, m 0.3 0.3 0.3 0.3
Bandgap (Eg), eV 3.6 3.2 3.47 2.4
Electron affinity 4.4 4.1 4.3 4.18
Fig. 1 – Device structure used for simulation (χ), eV
Relative Permit- 9 9.0 9 10
In the present work, a conventional planar n-i-p de- tivity (εr)
CB effective den- 2.2E+18 2.2E+18 2E+18 2.2E+18
vice structure with lead free fully inorganic double per- sity of states (Nc),
ovskite Cs2AgBiBr6 as the absorber layer, Spiro- cm – 3
VB effective den- 1.8E+19 1E+19 1.8E+20 1.9E+19
OMeTAD as the hole transport layer, different ETLs sity of states (Nv),
(SnO2, TiO2, ZnO-NR and CdS), fluorine doped tin oxide cm – 3
Electron mobility 100 20 1E+2 100
(FTO) and copper (Cu) as the front and back contacts re- (n), cm2V – 1S – 1
spectively has been studied. The schematic of the device Hole mobility (p), 2.56E-1 10 2.5E+1 25
cm2V – 1s – 1
structure FTO/ETLs/Cs2AgBiBr6/Spiro-OMeTAD/Cu Donor density 1E+17 1E+18 1E+19 1E+18
has been shown in Fig. 1. (Nd), cm – 3
The physical parameters of the material like band Acceptor density
(Na), cm – 3
0 0 0 0

gap (Eg), electron affinity (χ), dielectric permittivity (ε), Defect Density 1E+15 1E+15 1E+18 1E+15
conduction and valence band density of state (Nc and (Nt), cm – 3

Nv), electron and hole thermal velocities (ve and vh), ac-
ceptor and donor density (NA and ND) and defect density 3. RESULTS AND DISCUSSION
(Nt) are employed as the input parameters for the device In this work, SnO2, TiO2, ZnO-NR and CdS have
simulation. These all parameters have been taken from been used as the ETL layer for the simulation of double
the theoretical and experimental reported works and are perovskite solar cell (DPSC). The energy band align-
given in Table 1 and 2 [16-22]. ment diagram for various ETLs is shown in Fig. 2. All the
Table 1 – SCAPS 1-D input material parameters used in the ETL materials used in this work have been inspected
solar cell simulation for FTO, HTL and Cs2AgBiBr6 along with Spiro-OMeTAD, Cu2O and CuSCN as the HTL
layer of CH3NH3PbI3 based PSCs in various publications.
Parameters Window HTL Absorber
Layer Spiro- Layer However, this work focuses on to promote a lead free dou-
FTO OMeTAD Cs2AgBiBr6 ble perovskite solar cell structure with Spiro-OMeTAD as
Thickness, m 0.2 0.3 0.1-1
Bandgap (Eg), eV 3.2 3.0 2.05 the HTL. Along with the I-V characteristics, effect of some
Electron affinity (χ), eV 4.4 2.45 4.19 fundamental parameters such as band gap, electron affin-
Relative Permittivity (εr) 9.0 3.0 5.80
CB effective density of states 2.2E+18 2.2E+19 1.0E+16
ity, dielectric permittivity, electron affinity, dielectric per-
(Nc), cm – 3

01014-2
ELECTRON TRANSPORT LAYER MATERIAL OPTIMIZATION FOR CS2AGBIBR6.. J. NANO- ELECTRON. PHYS. 16, 01014 (2024)

mittivity, electron and hole mobility has also been ob- nm wavelength. Therefore, the SnO2 as the ETL has been
served using different ETL layers. The optimum values of selected for the proposed DPSC having highest PCE of
parameters are based on reported literatures [5-10] which 5.62 % and QE of 86.09 % among all the tested ETLs.
are summarized in Table 2.
Table 3 – Performance of DPSC with different ETL layers
Fig. 3 shows the J-V curves for DPSCs having SnO2,
Tio2, ZnO-NR and CdS as the ETL layers. The optimized ETL layer Voc (Volts) Jsc (mA/cm2) FF (%) PCE (%)
SnO2 1.787 8.648 36.38 5.62
thickness of 0.3 m of the perovskite layer has been con- ZnO-NR 1.871 8.354 26.41 4.13
sidered. Table 3 shows the performance of lead-free dou- TiO2 1.835 8.085 25.07 3.72
CdS 1.830 8.068 22.04 3.26
ble perovskite solar cell with different ETL layers.

Fig. 4 – Quantum Efficiency curves for various ETLs at optimal

absorber layer thickness
Fig. 2 – Energy Band Alignment
Table 4 – Maximum Quantum Efficiency at 390 nm Wavelength
Maximum QE (%) at 390 nm
ETL (Electron Transport Layer)
wavelength
SnO2 86.09
ZnO-NR 84.40
TiO2 80.46
CdS 76.01

Comparison of Reported Perovskite Structure

with Recently Reported Results

There are scanty literatures for the present DPSC for

a better comparison of the present results. However,
some of the recently published literatures have used Pb
(lead) based perovskite which is toxic in nature [19], as
compared to present device structure which is a lead-
Fig. 3 – J-V curves for different ETLs free double perovskite structure. The reported results of
Bhavsar et al. [19] and Hongsith et al. [20] shown in Ta-
It can clearly be observed from Table 3 that the DPSC ble 5 have used organic structure which is unstable com-
has the best performance when SnO2 has been used as the pared to the reported perovskite material under study.
ETL layer. SnO2 gives the highest values of PCE of 5.62 %, Moreover, the device architecture studied is not the com-
Jsc of 8.648 mA/cm2 and also FF of 36.38 %. Therefore, SnO2 plete device architecture and hence, the results may not
has been selected as the ETL, with optimal absorber layer be comparable.
thickness of 0.3 m. The reason for this better PCE of SnO2
can be elicited from Fig. 2 i.e energy band diagram. In Fig. Table 5 – Comparison of PCE with recently reported literature
2, the conduction band offset (CBO) is negative for all Device Structure PCE (%)
ETLs. When CBO is negative, Voc decreases monotonically. FTO/SnO2/Cs2AgBiBr6/Spiro-OMeTAD/Cu 5.62
(Present Work) (Present work)
The negative CBO being very small there is no effect on the ZnO/MAPbI3/Spiro-OMeTAD [19] 21.73
value of Voc and FF [14]. According to literature, all the Ag/Spiro-OMeTAD/Perovskite/SnO2/SnOx [20] 18.39
ITO/PEDOT:PSS/CsSnI3/ZnONP/Ag [22] 6.08
ETLs have a good band alignment with the current ab-
sorber layer. So a constant Jsc for all ETLs should have
4. CONCLUSION
been obtained. But the Jsc of 8.648 mA/cm2 for SnO2,
8.354 mA/cm2 for ZnO-NR, 8.085 mA/cm2 for TiO2 and The simulations of lead-free double perovskite
8.068 mA/cm2 for CdS has been obtained due to the varia- Cs2AgBiBr6 based solar cell having Spiro-OMeTAD as
tion in its quantum efficiency (QE) which is shown in Fig. the hole transport layer and different ETL materials
4. As Jsc varies, the PCE of structure using different ETLs have been used. From the simulations, it has been de-
also varies. duced that J-V characteristics of the DPSC model have
From Fig. 4, It has been found that the SnO2, ZnO-NR, indicated high-efficiency performance. Among all the
TiO2 and CdS exhibit as much as 86.09 %, 84.4 %, 80.46 % ETL layers, the best performance has been achieved for
and 76.01 % QE respectively at around 390 nm wave- the lead free DPSC having SnO2 as ETL (Jsc = 8.648
lengths. The Table 4 summarizes the maximum QE at 390 mA/cm2, Voc = 1.787 Volts, FF = 36.38 %, PCE = 5.62 %,

01014-3
SANAT DAS, PRAKASH BABU KANAKAVALLI ET AL. J. NANO- ELECTRON. PHYS. 16, 01014 (2024)

QE = 86.09 %). For the justification of the proposed ACKNOWLEDGEMENTS

model, simulation has been done for lead free DPSC
structure using SCAPS-1D. Simulations have been done The authors are thankful to Prof. Marc Burgelman,
to analyze the effects of electrical parameters on lead free University of Gent, Belgium for providing the SCAPS 1-
double perovskite Cs2AgBiBr6 based solar cell. From the D software for our studies. The authors are also thankful
results of the simulations, it can be summarized that to the Science and Engineering Research Board (SERB),
FTO/SnO2/Cs2AgBiBr6/Spiro-OMeTAD/Cu lead free Department of Science and Technology (DST) India for
DPSC structure is a potential alternative for solar cell their financial support (EMR/2016/002430) to carry out
which can be reasonably efficient and inexpensive. this research work.

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Оптимізація матеріалу електронного транспортного шару для Cs2AgBiBr6

на основі сонячної батареї з використанням SCAPS

Sanat Das1, Prakash Babu Kanakavalli2, Sreevardhan Cheerla3, Sujubili Narzary1, Priyanko Protim
Gohain1, Kunal Chakraborty1, Samrat Paul1
1 Advanced Materials Research and Energy Application Laboratory (AMREAL), Department of Energy Engineering,
North-Eastern Hill University, Shillong-793022, Meghalaya, India
2 Department of Mechanical Engineering, Velagapudi Ramakrishna Siddhartha Engineering College,

Kanuru-520007, Andhra Pradesh, India

3 Department of Electronics and Communication Engineering, Koneru Lakshmaiah Education Foundation Green

Fileds, Vaddeswaram-522302, Andhra Pradesh, India

Проблеми з токсичністю та стабільністю перовскітних сонячних батарей на основі свинцю обмежили

комерціалізацію. Подвійний перовскіт на основі цезію, що не містить свинцю, може стати життєздатною
відповіддю на ці проблеми. У цій роботі проведено теоретичний аналіз подвійної перовскітної сонячної
батареї на основі цезію з використанням Spiro-OMeTAD як шару для транспортування дірок і ефекту
різних ETL, таких як SnO2, ZnO-NR, TiO2 і CdS. Було використано оптимізовану товщину активного
шару 0,3 мкм і змодельовано структуру пристрою FTO/ETLs/Cs2AgBiBr6/Spiro-OMeTAD/Cu. Симулятор
ємності сонячних батарей (SCAPS-1D) використовувався для одновимірного моделювання та аналізу.
Максимальний PCE 5,62 % було знайдено з використанням SnO2 як ETL. Продуктивність пристрою
була оптимізована шляхом використання різних ETL, і було виявлено, що найбільш підходящим ETL
для цієї структури є SnO2. Максимальна квантова ефективність 86,09 % отримана для електроннотра-
нспортного шару SnO2. Результати моделювання перспективні та дадуть глибокі вказівки щодо заміни
токсичного перовскіту на основі свинцю екологічно чистими сонячними елементами з неорганічного
перовскіту.

Ключові слова: SCAPS-1D, Подвійний перовскіт, Сонячна батарея, Оптимізація,

Електротранспортний шар, Квантова ефективність, PCE, FF.

01014-4