Influence of Different Rotations of Organic Formamidinium Molecule on Electronic and Optical Properties of FAPbBr3 Perovskite

Hybrid organic–inorganic halide perovskites (HOIPs) have recently represented a material breakthrough for optoelectronic applications. Obviously, studying the interactions between central organic cation and Pb-X inorganic octahedral could provide better understanding of HOIPs. In this work, we used first-principles theoretical study to investigate effect different orientations formamidinium (FA+) on electronic optical properties FAPbBr3 hybrid perovskite. order do this, band structure (with without spin–orbit coupling (SOC)), density states (DOS), partial (PDOS), electron density, distortion index, bond angle variance, dielectric function, absorption spectra were computed. The findings revealed that change in orientation FA+ caused some disorders distribution interactions, resulting formation specific energy levels structure. parts directions create index bonds octahedral, thus leading volume PbBr6. This is main reason variations observed FAPbBr3. obtained results can be helpful solar-cell