First-principles calculation of electronic structure of V-doped anatase TiO2
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|Title:||First-principles calculation of electronic structure of V-doped anatase TiO2||Authors:||Long, Run
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/2790||Date:||23-Aug-2010||Abstract:||The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence of an interstitial site. It was found that V should exist as a V4+ ion in the replacement of Ti in the anatase lattice, the electron transitions of which to the conduction band from V 3d states are responsible for the experimentally observed visible-light absorption. The influence of V dopant concentration on the electronic and magnetic properties is also discussed, such as the influence of the U value in systems containing oxygen vacancies and spin flip phenomena for interstitial V-doping.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|Type of material:||Journal Article||Publisher:||Wiley||Journal:||ChemPhysChem||Volume:||11||Issue:||12||Start page:||2606||End page:||2611||Copyright (published version):||2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim||Keywords:||V-doped anatase TiO2; GGA+U approach; Density functional calculations; Interstitial sites; Oxygen vacancies; Titanium dioxide; Electronic structure||Subject LCSH:||Titanium dioxide
|DOI:||10.1002/cphc.201000329||Other versions:||http://dx.doi.org/10.1002/cphc.201000329||Language:||en||Status of Item:||Peer reviewed||metadata.dc.date.available:||2011-02-23T09:47:16Z|
|Appears in Collections:||Solar Energy Conversion (SEC) Cluster Research Collection|
Chemical and Bioprocess Engineering Research Collection
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