Investigation of Structural with Electronic Properties of Methylammonium Lead Iodide Perovskite Using Density Functional Theory

Abstract

Employing first-principles calculations based on density functional theory (DFT), we have investigated bulk properties as well as the functions of lattice parameter, unit cell volume calculations, displacement parameter, the interatomic distance, internal bond angle of relevant atoms on the optimized structures where the dependences of k-point summation and cut-off energies with corresponding lattice parameter variations are not dominant. The optimized structure’s property of orthorhombic CH3NH3PbI3 has great similarities with the prevalent experimental and/or theoretical data and shows a direct band gap crystal with a minimum band gap 1.80 eV at the gamma symmetry point.