. 2023 Jun 14;8(25):22466-22485.

doi: 10.1021/acsomega.3c00306. eCollection 2023 Jun 27.

Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI₃ Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations

M Khalid Hossain^{1

2}, G F Ishraque Toki³, D P Samajdar⁴, Muhammad Mushtaq⁵, M H K Rubel⁶, Rahul Pandey⁷, Jaya Madan⁷, Mustafa K A Mohammed⁸, Md Rasidul Islam⁹, Md Ferdous Rahman¹⁰, H Bencherif¹¹

Affiliations

¹ Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka 1349, Bangladesh.
² Department of Advanced Energy Engineering Science, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka 816-8580, Japan.
³ College of Materials Science and Engineering, Donghua University, Shanghai 201620, China.
⁴ Department of ECE, Indian Institute of Information Technology, Design & Manufacturing, Jabalpur 482005, Madhya Pradesh, India.
⁵ Department of Physics, University of Poonch Rawalakot, Rawalakot 12350, Pakistan.
⁶ Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh.
⁷ VLSI Centre of Excellence, Chitkara University Institute of Engineering and Technology, Chitkara University, Punjab 140401, India.
⁸ Radiological Techniques Department, Al-Mustaqbal University College, 51001 Hillah, Babylon, Iraq.
⁹ Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur 2012, Bangladesh.
¹⁰ Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.
¹¹ LEREESI, Higher National School of Renewable Energies, Environment and Sustainable Development, Batna 05078, Algeria.

PMID: 37396227
PMCID: PMC10308408
DOI: 10.1021/acsomega.3c00306

Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI₃ Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations

M Khalid Hossain et al. ACS Omega. 2023.

. 2023 Jun 14;8(25):22466-22485.

doi: 10.1021/acsomega.3c00306. eCollection 2023 Jun 27.

Authors

Affiliations

¹ Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka 1349, Bangladesh.
² Department of Advanced Energy Engineering Science, Interdisciplinary Graduate School of Engineering Sciences, Kyushu University, Fukuoka 816-8580, Japan.
³ College of Materials Science and Engineering, Donghua University, Shanghai 201620, China.
⁴ Department of ECE, Indian Institute of Information Technology, Design & Manufacturing, Jabalpur 482005, Madhya Pradesh, India.
⁵ Department of Physics, University of Poonch Rawalakot, Rawalakot 12350, Pakistan.
⁶ Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh.
⁷ VLSI Centre of Excellence, Chitkara University Institute of Engineering and Technology, Chitkara University, Punjab 140401, India.
⁸ Radiological Techniques Department, Al-Mustaqbal University College, 51001 Hillah, Babylon, Iraq.
⁹ Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur 2012, Bangladesh.
¹⁰ Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, Bangladesh.
¹¹ LEREESI, Higher National School of Renewable Energies, Environment and Sustainable Development, Batna 05078, Algeria.

PMID: 37396227
PMCID: PMC10308408
DOI: 10.1021/acsomega.3c00306

Abstract

CsSnI₃ is considered to be a viable alternative to lead (Pb)-based perovskite solar cells (PSCs) due to its suitable optoelectronic properties. The photovoltaic (PV) potential of CsSnI₃ has not yet been fully explored due to its inherent difficulties in realizing defect-free device construction owing to the nonoptimized alignment of the electron transport layer (ETL), hole transport layer (HTL), efficient device architecture, and stability issues. In this work, initially, the structural, optical, and electronic properties of the CsSnI₃ perovskite absorber layer were evaluated using the CASTEP program within the framework of the density functional theory (DFT) approach. The band structure analysis revealed that CsSnI₃ is a direct band gap semiconductor with a band gap of 0.95 eV, whose band edges are dominated by Sn 5s/5p electrons After performing the DFT analysis, we investigated the PV performance of a variety of CsSnI₃-based solar cell configurations utilizing a one-dimensional solar cell capacitance simulator (SCAPS-1D) with different competent ETLs such as IGZO, WS₂, CeO₂, TiO₂, ZnO, PCBM, and C₆₀. Simulation results revealed that the device architecture comprising ITO/ETL/CsSnI₃/CuI/Au exhibited better photoconversion efficiency among more than 70 different configurations. The effect of the variation in the absorber, ETL, and HTL thickness on PV performance was analyzed for the above-mentioned configuration thoroughly. Additionally, the impact of series and shunt resistance, operating temperature, capacitance, Mott-Schottky, generation, and recombination rate on the six superior configurations were evaluated. The J-V characteristics and the quantum efficiency plots for these devices are systematically investigated for in-depth analysis. Consequently, this extensive simulation with validation results established the true potential of CsSnI₃ absorber with suitable ETLs including ZnO, IGZO, WS₂, PCBM, CeO₂, and C₆₀ ETLs and CuI as HTL, paving a constructive research path for the photovoltaic industry to fabricate cost-effective, high-efficiency, and nontoxic CsSnI₃ PSCs.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

**Figure 1**
(a) Design configuration of the CsSnI₃-based PSC, and (b) the optimized crystal structure of CsSnI₃ perovskite.

**Figure 2**
(a) Relaxed geometry, (b) band structure, (c–f) total and orbital density of states, (g) electronic charge density map, and (h) Fermi surface contour of CsSnI₃ perovskite.

**Figure 3**
Calculated six optical functions ((a) dielectric function, (b) refractive index, (c) conductivity, (d) absorption, (e) reflectivity, and (f) loss function) of the CsSnI₃ perovskite solar absorber.

**Figure 4**
EBD of CsSnI₃-based PSC with CuI HTL, Au back contact, and different ETLs: (a) PCBM, (b) ZnO, (c) C₆₀, (d) IGZO, (e) WS₂, and (f) CeO₂.

**Figure 5**
Variation of PV parameters (a) V_OC (V), (b) J_SC (mA/cm²), (c) FF (%), and (d) PCE (%) of the CsSnI₃-based solar cell for the studied HTLs with Au as back contact and different ETLs.

**Figure 6**
Contour plots showing the change in V_OC for CsSnI₃-based structures with (a) PCBM, (b) ZnO, (c) C₆₀, (d) IGZO, (e) WS₂, and (f) CeO₂ ETLs along with the simultaneous variation in ETL and absorber layer thicknesses.

**Figure 7**
Contour plots showing the change in J_SC for CsSnI₃-based structures with (a) PCBM, (b) ZnO, (c) C₆₀, (d) IGZO, (e) WS₂, and (f) CeO₂ ETLs along with the simultaneous variation in ETL and absorber layer thicknesses.

**Figure 8**
Contour plots showing the change in FF for CsSnI₃-based structures with (a) PCBM, (b) ZnO, (c) C₆₀, (d) IGZO, (e) WS₂, and (f) CeO₂ ETLs along with the simultaneous variation in ETL and absorber layer thicknesses.

**Figure 9**
Contour plots showing the change in PCE for CsSnI₃-based structures with (a) PCBM, (b) ZnO, (c) C₆₀, (d) IGZO, (e) WS₂, and (f) CeO₂ ETLs along with the simultaneous variation in ETL and absorber layer thicknesses.

**Figure 10**
Effect of change of *R_S* on PV parameters (a) V_OC, (b) J_SC, (c) FF, and (d) PCE with a constant R_SH for different ETLs.

**Figure 11**
Effect of change of R_SH on PV parameters (a) V_OC, (b) J_SC, (c) FF, and (d) PCE with constant R_S for different ETLs.

**Figure 12**
Effect of change of temperature on PV parameters (a) V_OC, (b) J_SC, (c) FF, and (d) PCE for different ETLs.

**Figure 13**
(a) Capacitance and Mott–Schottky (1/C²) plot for the CsSnI₃-based perovskite solar cell having different ETLs (a) CeO₂ (b) C₆₀, (c) IGZO, (d) PCBM, (e) WS₂, and (f) ZnO.

**Figure 14**
(a) Generation rate and (b) recombination rate for absorber CsSnI₃-based structures with six different ETLs.

**Figure 15**
(a) *J–V* curve for six studied structures of ITO/ETL/CsSnI₃/CuI/Au; (b) QE curve for the structure of ITO/ETL/CsSnI₃/CuI/Au.

See this image and copyright information in PMC

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Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI₃ Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations

Affiliations

Deep Insights into the Coupled Optoelectronic and Photovoltaic Analysis of Lead-Free CsSnI₃ Perovskite-Based Solar Cell Using DFT Calculations and SCAPS-1D Simulations

Authors

Affiliations

Abstract

Conflict of interest statement

Figures

References

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