First-principle study of electronic structure and optical properties of Au-doped VO2

Abstract

The electronic structure and optical properties of VO2 and Au-VO2 were studied using density functional theory. The calculation results show that the interaction between Au and O is stronger than that between V and O. There exists not only the covalent bonding but also ionic bonding in Au—O bond. The band gap of Au-VO2 is smaller than that of VO2, while the dielectric constant, conductivity, and intensity of optical absorption of Au-VO2 are larger than those of VO2.