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.
|Permanent link:||http://hdl.handle.net/10197/2720||Date:||12-Feb-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-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||Copyright (published version):||2010 American Chemical Society||Keywords:||Codoped;Electronic structure;Passivated;TiO2||Subject LCSH:||Titanium dioxide
|DOI:||10.1021/cm903688z||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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