First-principles study of electronic properties of two-dimensional metal mixed perovskites solar cell and water resistance performance

Abstract Two-Dimensional (2D) layered hybrid organic-inorganic perovskite (HOIP) materials have been considered as potential photoconductive materials for solar cells owing to extraordinary conversion efficiency and easy preparation process. In this study, we perform first-principles design on metal mixed 2D HOIPs (BA ₂ (Cs _{1- x} Rb _x ) ₂ Sn _1.5 Pb _1.5 I ₁₀ with different proportions of composition ( x = 0, 0.5 and 1)) to investigate their electronic properties and stability against moisture. We find that the band gap and effective mass of BA ₂ (Cs _{1- x} Rb _x ) ₂ Sn _1.5 Pb _1.5 I ₁₀ increases as the concentrations of mixed Rb atoms increases. Moreover, the result of calculated adsorption energy indicates that the metal mixed 2D HOIPs with different composition ratios of Rb atom exhibit better capacity on the resistance of water than the pure one (BA ₂ MA ₂ Sn ₃ I ₁₀ ). The metal mixed 2D HOIPs shows great potential to be a new generation of solar cell with low-cost, suitable band gap, high thermal stability, and desirable power conversion efficiency.