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.
