Computational simulation and designing of highly efficient chalcogenide BaZrS₃-based perovskite solar cells utilizing hole and electron transport materials using SCAPS

Perovskite solar cells have gained a lot of attention in photovoltaic research because they offer high efficiency while keeping manufacturing costs low. In this study, we explore a novel solar cell configuration using the emerging chalcogenide material BaZrS₃ as the light absorber. By employing the SCAPS-1D simulation software, we aimed to enhance device efficiency through thoughtful tuning of both electron and hole transport layers. The cell design features a transparent front contact made of fluorine-doped tin oxide (FTO), titanium dioxide (TiO₂) as the electron transport layer, BaZrS₃ as the light-absorbing layer, copper oxide (CuO) as the hole transport layer, and gold (Au) as the back contact. We systematically adjusted important factors like carrier concentration, layer thickness, and bandgap to find the best conditions for building these cells. The optimized device achieved a high power conversion efficiency of 33.65 %, with an open-circuit voltage (V_oc) of 1.362 V, a short-circuit current density (J_sc) of 27.86 mA/cm², and a fill factor (FF) of 88.7 %, demonstrating a well-balanced enhancement of these parameters. This work incorporates the effects of series and shunt resistances as well as operating temperature variations, providing a comprehensive and realistic assessment of device performance. The findings highlight the strong potential of BaZrS₃-based perovskite solar cells as cost-effective, scalable, and highly efficient photovoltaic solutions.