Modeling of Ba ₂ SrCrO ₆ Double Perovskite Oxide for Solar Cells With High Energy Conversion Efficiency Using <scp>DFT</scp> and <scp>SCAPS</scp> ‐ <scp>1D</scp> Simulation

ABSTRACT In this study, the structural, electronic, optical, thermoelectric, and photovoltaic properties of Ba 2 SrCrO 6 were investigated in order to evaluate its potential for photovoltaic applications. The results reveal that this material exhibits remarkable stability in its various forms, namely structural, mechanical, thermodynamic, and dynamic stability, along with attractive properties, manifesting as a semiconductor behavior with a narrow indirect band gap of 1.005 eV. Furthermore, a high optical absorption coefficient in the visible region, reaching cm −1 , highlights its strong ability to harvest solar light. To further evaluate its device‐level performance, the photovoltaic behavior of Ba 2 SrCrO 6 was studied using SCAPS‐1D simulations. The optimization of the solar cell architecture FTO/ZnO/Ba 2 SrCrO 6 /CBTS/Au, achieved by tuning the absorber layer thickness, operating temperature, and selecting appropriate electron and hole transport layers, significantly improved the device performance. The optimized structure exhibits a power conversion efficiency (PCE) of 26.89%, with a fill factor of 86.3%, a short‐circuit current density of 28.04 mA/cm 2 , and an open‐circuit voltage of 1.24 V at room temperature, demonstrating the strong potential of Ba 2 SrCrO 6 as an absorber material for high‐efficiency solar cells.