Predicting a new quaternary metal oxide and the study of its structural, electronic, and optical properties by density functional theory

Our recent theoretical and computational research work of a new quaternary metal oxide CuBiW$_{2}$O$_{8}$ and its electronic properties will be presented. Our density functional theory (DFT) total energy calculation using mineral database of relevant oxides determines the crystal structure of CuBiW$_{2}$O$_{8}$ to be a triclinic structure, which agrees with the experimental result. CuBiW$_{2}$O$_{8}$ has a calculated band gap of 1.43 eV suitable for solar-to-hydrogen conversion technology through photoelectrochemical (PEC) approach. The band structure calculation reveals that CuBiW$_{2}$O$_{8}$ possesses indirect band gap. In addition to this, partial DOS plot calculation demonstrates how Cu 3d plays a major role in band gap reduction and why favorable p-d electron transition is likely although band edges are mostly dominated by d orbital electrons. Finally, we find this material is optically anisotropic.