Theoretical investigations on structural and optoelectronic properties of Bismuth oxyhalides

Density functional theory’s (DFT) full potential linearized augmented plane wave method has been used to explore the structural and optoelectronic properties of bismuth-based tetragonal BiOCl, BiOBr and BiOI semiconductors. The generalized gradient approximation (GGA) has been used for structural optimization to approximate lattice constants and bulk moduli, which are found to be consistent with the current literature. Electronic band structures are computed using the modified Becke and Johnson generalized gradient approximation (mBJ) and within the Engel and Vosko generalized gradient approximation (EV-GGA), respectively. Based on the band structure analysis, these functional materials are indirect bandgap semiconductors with a wide range of potential applications. In addition, optical properties are also computed within mBJ and found to be appealing for optoelectronics and photocatalysis.