Computational Study of Perovskite Structured CH₃NH₃PbI₃ and CH₃NH₃SnI₃

Abstract

Nowadays, Hybrid Perovskite materials perform a major role in solar cell industry due to their superior power conversion ability. CH 3 NH 3 PbI 3 is the prominent material in hybrid perovskite, where they comprised with advanced photovoltaic properties. But considering the toxicity, it’s more important to observe the role of metal atom in hybrid perovskite. Therefore, this research is basically focused on the objective of figuring out the fundamental properties of CH 3 NH 3 PbI 3 and CH 3 NH 3 SnI 3 with the idea of replacing Pb to Sn in future. Ab-Initio Simulation has been used throughout this research along with basic density function theories (DFT) like Exchange correlation functional, Local-density approximation of Kohn-Sham theory. Moreover, the research was also focused upon the Energy band gap variation, crystallographic orientations, density of states in P, S orbitals of cubic and tetragonal phases in CH 3 NH 3 PbI 3 and CH 3 NH 3 SnI 3 .