Geometric and electronic properties of rutile TiO2 with vanadium implantation: A first-principles calculation

Abstract

Rutile titanium dioxide (TiO2) is a promising photocatalyst with the wide band gap of 3.03 eV, which restricts its sunlight absorbance and renders pure TiO2 inefficient for solar energy conversion. In this study, the electronic structures of rutile TiO2 with V implantation are investigated by using first-principles calculations. The calculation results indicate that the TiO2 with V implantation shows obviously narrowed band gap with increasing V concentration by introducing localized energy levels within the forbidden gap. When the content of V exceeds 0.5, the rutile TiO2 system presents metallic property. In addition, TiO2 with V implantation presents an increase in the both absorption and reflectance of solar radiation, as compared to the pure TiO2, which is advantageous to visible light absorption for TiO2.