Computational Modeling of Perovskite Structured Methylammonium Lead Iodide as a Solar Absorber

Abstract

Halide Perovskite materials play a prominent role in solar cell industry as they comprise with advanced photovoltaic properties. Research is mainly based on the objective of investigating basic fundamental properties of CH3NH3PbI3 using Viana Ab-Initio Simulation Package(VASP). Before go to the experimental data analysis we have simulated fundamental photovoltaic properties of Methyl Ammonium Lead Iodide using computational method. CH3NH3PbI3 perovskite undergoes a phase transition between orthorhombic, tetragonal and cubic around 165K and 327K. Then the most stable structures are tetragonal and cubic phases. Therefore, in this research we have focused to study the basic crystallographic orientations, Energy band gap variation, Density of states in P, S orbitals and effective mass values of cubic and tetragonal phases in Methyl Ammonium Lead Iodide. Basic Density Function (DFT) theories like Local-density approximation of Kohn-Sham theory, Exchange correlation functional are basically used for theoretical calculations in this computational study.