First Principle Study on the Structural Optimization and Electronic Properties of Methylammonium Bismuth Bromide and Methylammonium Galluim Bromide
Keywords:
Band Structure, FHI-aims, Lattice Constant, Optimization, RelaxationAbstract
Ab initio calculations for the structural optimization, and Band Structure analyses of CH3NH3BiBr3 and CH3NH3GaBr3 (having 8.33\% dopant replacement percentage each) as possible replacements for the Lead based perovskite CH3NH3PbBr3 were done in this work using Perdew–Burke–Ernzerhof functional of Density Functional Theory as implemented by FHI-aims Code. Molecular visualizations and crystal structures were rendered using JMOL. Optimized lattice constants were calculated for CH3NH3BiBr3 and CH3NH3GaBr3 to be 9.10 Ao and 8.27 Ao respectively, and The Lowest Unoccupied Molecular Orbital (LUMO), Highest Occupied Molecular Orbital (HOMO) and calculated band gap, Band Structure and Density of States (DOS) plots were made to analyse the band structures of these crystals and they were found to be metallic with a band gap of 0.00018636 eV and 0.00022286 eV forCH3NH3BiBr3 and CH3NH3GaBr3 respectively.
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