Structural, electronic, and optical properties of cubic formamidinium lead iodide perovskite: a first-principles investigation

Hybrid organic-inorganic perovskites have been one of the most active areas of research into photovoltaic materials. Despite the extremely fast progress in this field, the electronic properties of formamidinium lead iodide perovskite (FAPbI₃) that are key to its photovoltaic performance are relatively poorly understood when compared to those of methylammonium lead iodide (MAPbI₃). In this study, first-principles total energy calculations based on density functional theory were used to investigate the favored orientation of FA. Different theoretical methods, with or without incorporation of spin-orbit coupling (SOC) effects, were used to study the structure, electronic properties, and charge-carrier effective mass. Also the SOC-induced Rashba k-dependent band splitting, density of states and optical properties are presented and discussed. These results are useful for understanding organic-inorganic lead trihalide perovskites and can inform the search for new materials and design rules.