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Synergistic effects on band gap-narrowing in titania by doping from first-principles calculations: density functional theory studies

Published online by Cambridge University Press:  11 July 2011

Run Long  and
Niall J. English
Run Long
Affiliation:
The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, Conway Institute of Biomolecular and Biomedical Research, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
Niall J. English
Affiliation:
The SEC Strategic Research Cluster and the Centre for Synthesis and Chemical Biology, Conway Institute of Biomolecular and Biomedical Research, School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland
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Abstract

The large intrinsic band gap in TiO2 has hindered severely its potential application for visible-light irradiation. 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 help to rationalise experimental results and provide reasonably meaningful guides for experiment to develop more powerful visible-light photocatalysts.

Keywords

photovoltaicelectronic structuredopant
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1352: Symposium GG – Titanium Dioxide Nanomaterials , 2011 , mrss11-1352-gg03-05
Copyright
Copyright © Materials Research Society 2011

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References

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