First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2

摘要: Abstract We perform first-principles calculations to investigate the band structure, density of states, optical absorption, and imaginary part dielectric function Cu, Ag, Au-doped anatase TiO2 in 72 atoms systems. The electronic structure results show that Cu incorporation can lead enhancement d states near uppermost valence band, while Ag Au doping cause some new gap TiO2. Meanwhile, it is found visible absorptions TiO2, are observed by analyzing properties, which locate region 400–1000 nm. absorption edges shift long wavelength compared with pure Furthermore, according calculated results, we propose transition mechanisms Our light response be modulated substitutional Au.