Theoretical Study of Influence of Doping on Efficiency of Perovskite Solar Cells
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Recently, developments in perovskite solar cells have led to a substantial improvement in power conversion efficiency. However, the ionic nature of perovskite makes it highly sensitive to oxygen and water molecules, which significantly impacts its stability. In this study, we investigate the interactions between oxygen and the perovskite surface in the presence of moisture using density functional theory calculations, and report on the impact of water molecules on lightinduced degradation. Doping the surface of formamidinium iodide lead (FAPbI3) perovskite with various dopants at the A-site, B-site, and X-site was observed to significantly suppress the adsorption of oxygen molecules, even under conditions of moisture. Especially, doping the X-site with PF6 anion enhances the thermodynamic stability of the perovskite and minimizes oxygen adsorption. Overall, our study presents the doping strategy and can give better insights for improving the performance of perovskite solar cells.