Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations

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Title: Synergistic effects on band gap-narrowing in titania by codoping from first-principles calculations
Authors: Long, Run
English, Niall J.
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Date: 12-Feb-2010
Online since: 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.
Funding Details: 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
Keywords: CodopedElectronic structurePassivatedTiO2
Subject LCSH: Titanium dioxide
Doped semiconductors
Electronic structure
Passivity (Chemistry)
DOI: 10.1021/cm903688z
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Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection

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