Simulation and optimization of KSnI₃/Sb₂S₃-based heterojunction solar cell

In order to address the critical needs for eliminating the hazardous lead from metal halide perovskite solar cells (PSCs), the pursuit of lead-free perovskite alternatives that are both efficient and dependable continues. In the current study, a novel heterojunction configuration was developed and investigated using SCAPS-1D software. This structure consists of an all-inorganic three-dimensional (3D) KSnI₃ perovskite layer and a one-dimensional (1D) Sb₂S₃ hole transport layer (HTL). The investigation encompasses a variety of parameters that can be used to improve the efficiency of PSCs, including the absorber layer thickness, the bulk and interface defect densities, the dopant concentration, the parasitic resistances, the metal work function, and the operating temperature. According to the results, the efficiency of KSnI₃–Sb₂S₃ devices is improved substantially by the reduction of defects density (N_t) at the interface between the perovskites and electron transport layer (ETL). The optimized device demonstrated extraordinary performance, attaining the power conversion efficiency (PCE) value of 19.81 %, an open-circuit voltage (V_OC) of 1.28 V, a fill factor (FF) of 85.88 %, and a short-circuit current density (J_SC) of 17.98 mA/cm². The significant promise of the unique 3D/1D KSnI₃/Sb₂S₃ heterojunction architecture for incredibly stable and effective photovoltaic devices is demonstrated by these simulation models.