Photo-active and optical properties of bismuth ferrite (BiFeO3): An experimental and theoretical study

An experimental and a hybrid density functional theory study of the photo-active and optical properties of bismuth ferrite (BFO) are presented. Phase-pure photo-catalytically active BFO was prepared experimentally with a 28% degradation of methyl orange observed over a 7-h period. Direct and indirect band gaps were measured to be 2.10 and 1.92 eV, respectively. BFO was also studied computationally with the use of hybrid density functional theory, quite suitable for such a multiferroelectric material. This led to excellent, semi-quantitative agreement between hybrid DFT and experimental approaches for absorption coefficients.