Effects of alkali metals or Cu+ addition to α-FAPbI3 perovskite crystals on electronic structures and photovoltaic properties

Abstract A monovalent copper ion (Cu + ) with the same valence as formamidinium is focused on the present work, and the effects of A-site inorganic cations on the electronic structures and device performance are discussed from the experiments and the first-principles calculations. The addition of inorganic cations increased the conversion efficiencies, and the copper-doped device showed the highest conversion efficiency. In particular, the hysteresis of current density–voltage characteristics was significantly suppressed by the addition of Cu + , which would be due to suppression of iodine ion (I − ) diffusion by electrostatic interaction between Cu + and I − . The addition of rubidium or cesium contributed to the increase in short-circuit current density by suppressing decomposition of perovskite crystals and formation of PbI 2 .