Structural, Electronic, and Opto-Electronic Properties for BiVS₄ Photocatalyst Effort on Wastewater Treatment with Comparison a Standard Photocatalyst BiVO₄ through the First Principles

Abstract

The electronic structure and optical properties of BiVS4 were calculated and compared with the parent crystal BiVO4. First of all, the Five functionals, such as GGA with PBE, GGA with RPBE, GGA with PW91, GGA with WC, and GGA with PBEsol, were used for primary screening of electronic band structure at 2.418 eV, 2.474 eV, 2.389 eV, 3.385 eV, and 2.375 eV, and band gap for BiVO4 at 0.285 eV, 0.314 eV, 0.267 eV, and 0.261 eV and 0.250 eV, respectively. As the GGA with PBE method is the most accepted functional, the optical properties, density of state, and partial density of state are calculated using this method. Finally, the absorption energy and catalytic energy have illustrated by the interaction of methylene blue dye and catalysts (BiVS4, and BiVO4).