Device modelling and performance analysis of chalcogenide perovskite-based solar cell with diverse hole transport materials and back contact metals

Perovskite material is leading the photovoltaic (PV) research industry nowadays. But its stability issue and the toxic nature of widely used lead-based perovskite are the main concern for researchers. Recently chalcogenide perovskites (C-PSKs) have received attention as a potential alternative to halide perovskites in the PV industry. Especially barium zirconium sulfide (BaZrS3) has attracted researchers for its superior optoelectronic properties and stability. In this research, the performance of BaZrS3-based perovskite solar cells (PSCs) with TiO2 as an electron transport layer (ETL) has been intensively studied through numerical simulation for different hole transport layers (HTLs), i.e. Cu2O, CuSCN, CuSbS2, NiO, CuO, CuI and Spiro-OMeTAD. Among these HTLs, CuSbS2 has shown the best performance. By selecting this HTL for the PSC configuration, the thickness and defect density of the absorber layer has been optimized for the best performance. Then interface defects, doping concentration in the absorber layer, ETL and HTL have been varied and performances of the PSC have been studied. Through these simulations, the optimum values of these variables have been chosen. After this, different back contact metals have been tested for finding the best cell performance parameters. From this final step, tungsten has been proposed as the best-suited back contact metal in the place of expensive gold (Au). The final best-performed PSC has shown V (OC) of 1.00295 V, J (SC) of 22.571 mAcm(-2), FF of 73.7% and power conversion efficiency of 17.13%. This research shows a path to the researchers suggesting that BaZrS3-based perovskite solar cells can play an important role in the PV research industry considering the stability and environment-friendly issue.