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.

Keywords

Au-VO₂ / electronic structure / optical property / First-principle

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