Investigation of Cobalt doped Bismuth Ferrite for Photocatalytic Activity

Abstract

Bismuth ferrite (BiFeO3) is a multiferroic material with a distorted perovskite structure. The advances of single-phase multiferroic BFO opens up exciting possibilities for the development of advanced photochemical catalysts through harnessing its distinctive spin-polarized electronic, magnetic, and dielectric characteristics. BFO exhibits promising photo-catalytic characteristics and has the potential to be employed in photo-catalytic water splitting and pollutant degradation. In this research project the first-principles calculations are performed to investigate structural, electronic and optical properties of pure and Co-doped bismuth ferrite (BFO) in the Cambridge Serial Total Energy Package (CASTEP) code using GGA-PBE functional and ultra-soft pseudopotential (USP). A large band gap has been observed in the pure BFO rhombohedral structure. The Co impurity atom is more favorable to decrease the band gap. The band gap 2.73eV (spin up), 0.09eV (spin down) and 0.376eV (spin up), 0.013eV (spin down) has been observed for pure and Co-doped BFO rhombohedral structures respectively. Electronic band structure analysis revealed that the BFO exhibit semiconducting behavior with indirect ban gap. The density of states (DOS) indicates considerable hybridization between O-2p and Fe-3d states in valence band (VB) and conduction band (CB). The high absorption and lower reflectivity suggest that Co-doped BFO could be a potential candidate photo-catalyst.