High-Efficiency BaZrS3 and BaZrSe3 Chalcogenide Perovskite Solar Cells: A Numerical Optimization Study

Abstract

Chalcogenide perovskites (CPs) have emerged as promising alternatives to lead halide perovskites due to their superior optoelectronic properties, stability, and nontoxicity. Among these, BaZrS₃ and BaZrSe₃ has garnered significant interest for photovoltaic applications, thanks to its excellent light absorption capabilities and environmental friendliness. In this study, the performance of BaZrS₃ and BaZrSe₃-based solar cells was numerically simulated and optimized using SCAPS-1D (version 3.3.10). The investigated device architectures, FTO/ZnO/BaZrS₃/Spiro-OMeTAD/Au, were analyzed by varying key parameters, including the thickness of the absorber layer, HTL, ETL, and FTO, within the range of 300 nm to 3000 nm. Similarly, the FTO/ZnO/BaZrSe₃/Spiro-OMeTAD/Au configuration was examined under the same conditions to evaluate its performance. Additionally, the impact of defect density ( ) and operating temperature (300–450 K) was thoroughly examined. For BaZrS₃, a power conversion efficiency (PCE) of 13.45% was achieved at an absorber thickness of 3000 nm, with an open-circuit voltage  of 0.803 V, a short-circuit current density  of 21.41 , and a fill factor (FF) of 78.24%. In contrast, BaZrSe₃ exhibited significantly superior performance, achieving  of 0.676 V,  of 46.19 FF of 82.85% and a remarkable PCE of 26.53% at a thickness of 900 nm. The results reveal the potential of BaZrSe₃ CPs as highly efficient and eco-friendly substitutes for conventional lead halide perovskites, unlocking new possibilities for sustainable solar cell technology.