Numerical Study of Higher Efficiency Perovskite Solar Cell Using Density Functional Theory

Lead-free halide perovskites are becoming a potential interest in the field of photovoltaic technology due to their excellent photovoltaic characteristics, nontoxicity, affordability, and easy synthesis. This study presents a simulation of a unique solar cell that uses an inorganic double halide perovskite absorber, Rb2LiInBr6, with a maximum efficiency of 26.90%. Here, First-principles density functional theory (DFT) was utilized to ascertain the required absorber characteristics, and the SCAPS-1D tool was utilized for simulation. To achieve maximum efficiency, the absorber's thickness and defect density are optimized, while determining its impact on PV performance matrices and observed that power conversion efficiency (PCE) declines with raising the defect concentration. According to the simulation findings, PCE is improved by enhancing layer thickness and 0.8 um is the ideal thickness for the active perovskite layer. At this thickness, the fill factor (FF) is 83.96%, the short-circuit current (Jsc) is 25.06 mA/cm2, and the open circuit voltage (Voc) is 1.277 V. These values lead to a PCE of 26.90%. Our research shows that carefully adjusting the properties of the absorber can make halide perovskite solar cells work better, which gives useful information to improve these solar cells even more in the future.