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Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
Author(s)
Date Issued
2010-02-12
Date Available
2011-01-14T15:08:43Z
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-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.
Sponsorship
Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Type of Material
Journal Article
Publisher
ACS Publications
Journal
Chemistry of Materials
Volume
22
Issue
5
Start Page
1616
End Page
1623
Copyright (Published Version)
2010 American Chemical Society
Subject – LCSH
Titanium dioxide
Doped semiconductors
Electronic structure
Passivity (Chemistry)
Web versions
Language
English
Status of Item
Peer reviewed
ISSN
0897-4756 (print)
1520-5002 (online)
This item is made available under a Creative Commons License
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