Simulation of Lead-Free Perovskite Solar Cells with Improved Performance

At present, lead halide PVSKSCs are promising photovoltaic cells but have some limitations, including their low stability in ambient conditions and the toxicity of lead. Thus, it will be of great significance to explore lead-free perovskite materials as an alternative absorber layer. In recent years, the numerical simulation of perovskite solar cells (PVSKSCs) via the solar cell capacitance simulation (SCAPS) method has attracted the attention of the scientific community. In this work, we adopted SCAPS for the theoretical study of lead (Pb)-free PVSKSCs. A cesium bismuth iodide (CsBi₃I₁₀; CBI) perovskite-like material was used as an absorber layer. The thickness of the CBI layer was optimized. In addition, different electron transport layers (ETLs), such as titanium dioxide (TiO₂), tin oxide (SnO₂), zinc oxide (ZnO), and zinc selenide (ZnSe), and different hole transport layers, such as spiro-OMeTAD (2,2,7,7-tetrakis(N,N-di(4-methoxyphenylamine)-9,9′-spirobifluorene), poly(3-hexylthiophene-2,5-diyl) (P₃HT), poly[bis(4-phenyl)(2,4,6-trimethylphenyl)amine (PTAA), and copper oxide (Cu₂O), were explored for the simulation of CBI-based PVSKSCs. A device structure of FTO/ETL/CBI/HTL/Au was adopted for simulation studies. The simulation studies showed the improved photovoltaic performance of CBI-based PVSKSCs using spiro-OMeTAD and TiO₂ as the HTL and ETL, respectively. An acceptable PCE of 11.98% with a photocurrent density (J_sc) of 17.360258 mA/cm², a fill factor (FF) of 67.10%, and an open-circuit voltage (V_oc) of 1.0282 V were achieved under the optimized conditions. It is expected that the present study will be beneficial for researchers working towards the development of CBI-based PVSKSCs.