Computational investigations to evaluate the performance of [X ₃ SbI ₃ ; X = Sr, Ba] optical absorber-based solar cells

Abstract Considerable research interest has been directed toward inorganic perovskite solar cells because of their promising efficiency and enhanced stability. This study developed and optimized two lead-free configurations, Au/p-GO/Ba 3 SbI 3 /n-ZnO/ indium tin oxide (ITO) and Au/p-GO/Sr 3 SbI 3 /n-ZnO/ITO, with ZnO incorporated as the electron transport layer (ETL) and GO serving the role of the HTL in each structure. The optimized layer thicknesses were determined for the ETL, absorber, and HTL, with values of 0.025 μ m, 1.10 μ m, and 0.40 μ m for Ba 3 SbI 3 absorber-based solar cell 0.025 μ m, 0.85 μ m, and 0.08 μ m for Sr 3 SbI 3 absorber-based solar cell. The optimization led to reduced defect densities and enhanced carrier mobility. The primary objective was to design stable solar cell devices and compare their performance to identify the more efficient configuration. Using SCAPS software, we analyzed the influence of temperature, defect density, and thickness variations on the electrical behavior of the device, particularly its V OC , J SC , fill factor, and overall power conversion efficiency (PCE). Among the two configurations tested, the Ba 3 SbI 3 absorber-based configuration demonstrated superior performance with a PCE of 23.66%, outperforming the Sr 3 SbI 3 -based configuration, which achieved a PCE of 21.1%. The Ba 3 SbI 3 -based configuration showed higher efficiency due to its better electronic properties and optimized layer thicknesses, making it a more promising candidate for high-performance solar modules. To assess the module-level behavior of the suggested configuration, the optimized outcomes were further analyzed using PVsyst.