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Title:Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
Authors:R. Long and N.J. English, 2010
Abstract: 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‚ąíTiO2 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.
ICHEC Project:Computational Modelling of Materials for Artificial Photosynthesis
Publication:Chemistry of Materials, vol. 22, pp. 1616-1623
URL: http://dx.doi.org/10.1021/cm903688z
Status: Published

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