Synergistic Effects on Band Gap-Narrowing in Titania by Codoping from First-Principles Calculations

By R. Long, Niall J. English. 2010

134 citations recorded by the source corpus.

The large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. In this study, we have used a passivated approach to modify the band edges of anatase−TiO2 by codoping of X (N, C) with transition metals (TM = W, Re, Os) to extend the absorption edge to longer visible-light wavelengths. It was found that all the codoped systems can narrow the band gap significantly; in particular, (N+W)-codoped systems could serve as remarkably better photocatalysts with both narrowing of the band gap and relatively smaller formation energies and larger binding energies than those of (C+TM) and (N+TM)-codoped systems. Our theoretical calculations provide meaningful guides for experiments to develop more powerful visible-light photocatalysts.

Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/1941ea4c00f13d37b90e7a5fc7e6d088d10f357c

Citations in the corpus

• A review on optical bandgap engineering in TiO2 nanostructures via doping and intrinsic vacancy modulation towards visible light applications (2022, unknown): “Com-pensated co-doping with various metals and non-metals has also been reported to be effective in bandgap narrowing of TiO 2 [17, 18].”