Numerical simulation and performance optimization of a lead-free inorganic perovskite solar cell using SCAPS-1D.

The perovskite solar cells, founded on lead halides, have garnered significant attention from the photovoltaic industry owing to their superior efficiency, ease of production, lightweight characteristics, and affordability. However, due to the hazardous nature of lead-based compounds, these solar cells are currently unsuitable for commercial production. In this context, a lead-free perovskite, cesium-bismuth iodide (CsBiI) is considered as a potential alternative to the lead halide-based cell due to their non-toxicity and stability, but this perovskite cannot be matched with random hole transport layer (HTL) and electron transport layer (ETL) materials compared to lead halide-based perovskite because of their crystal structure and band gap. Therefore, in this study, performance comparison of different ideal HTL and ETL materials for CsBiI perovskite layer were studied using SCAPS-1D device simulation on the basis of open circuit voltage, short circuit current, power conversion efficiency (PCE) and fill factor (FF) as well as several novel PSC configuration models were designed that can direct for further experimental research for PSC device commercialization. Results from this investigation reveals that the maximum efficiency of 20.96 % is obtained for the configuration ITO/WS/CsBiI/NiO/Au with optimized parameters such as thickness 400 nm, band gap 2.1eV, absorber layer defect density 10 cm, donor density of ETL 10 cm and the acceptor density of HTL 10 cm.