Theoretical studies on electronic structure and optical properties of Bi2WO6

Abstract

Electronic structure, density of states and optical properties of Bi2WO6 are investigated using the plane waves ultrasoft pseudopotential method based on the density functional theory (DFT). The Bi2WO6 was indirect band-gap semiconductors materials, because the top of the valence band and the bottom of the conduction band are not at the same point, which of band gap was found to be 2.595 eV by the electronic structure calculation. Analysis of the density of states indicated that the valence band was consisted with Bi-6s and O-2p states, and the conduction band was composed of W-5d and Bi-6p states. In order to understand optical properties of Bi2WO6, the dielectric function, conductivity, refractive index, absorption coefficients, reflectivity and loss function are studied and analyzed, which shown that the static dielectric constant is 2.83, the refractivity index is 1.68. The results can offer a theoretical basis for the research and application in future.