Computational study of CH3NH3BiI3 as a lead free halide perovskite

Abstract

Halide Perovskite materials have recently emerged as a promising material for solar energy absorption, overcoming all the barriers and limiting factors, due to the continuous and fast growing researches. Here, the ability of Bi to replace Pb in CH3NH3PbI3 was examined using a computational modeling process using Vienna Ab-initio Simulation Package (VASP). It has been obtained a band gap of 1.0514 eV for CH3NH3BiI3 while CH3NH3PbI3 showed 1.524 eV and 1.458 eV for cubic and tetragonal structures respectively. Observed electron transferring process of CH3NH3BiI3, matches closely with CH3NH3PbI3. This study explores the potential of Methyl Ammonium Bismuth Iodide (MBI) to be used as a perovskite solar absorber while engineering the band gap to match it closely with that of CH3NH3PbI3.