Revealing the secrets of high performance lead-free CsSnCl3 based perovskite solar cell: A dive into DFT and SCAPS-1D numerical insights

Abstract

In this study, a CsSnCl3/CBTS based hetero structure solar cell is proposed by incorporating effective ETLs like CBTS and HTLs built on C60. At first, electrical and optical properties of CsSnCl3 is determined with the help of DFT study. Those parameters are incorporated in SCAPS-1D to design the proposed solar cell. Numerical analysis demonstrates that heterostructures consisting of ITO/C60/CsSnCl3/CBTS/Au display remarkable photoconversion efficacy. In addition, the impact of CsSnCl3 thickness, series resistance, light conversion efficiency, also working temperature is investigated additionally to optimize the cell performance. Furthermore, the composed impacts of thickness of absorber and ETL, defect density, electron affinity (eV), absorption thickness, and doping are also explored. The SCAPS-1D simulation results, which show an ideal open-circuit voltage of 1.18 V, a short-circuit current density of 22.22 mA/cm2, a fill factor of 87 %, and an overall efficiency of 20.5 %, are in good agreement with both simulated and experimental data published in the literature. This thorough simulation analysis provides insightful information and identifies a viable path for future CsSnCl3-based solar cell development.