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, RunEnglish, Niall J.
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Date: 23-Aug-2010
Online since: 2011-02-23T09:47:16Z
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
Other funder
metadata.dc.description.othersponsorship: Irish Centre for High-End Computing (ICHEC)
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 TiO2GGA+U approachDensity functional calculationsInterstitial sitesOxygen vacanciesTitanium dioxideElectronic structure
Subject LCSH: Titanium dioxide
Doped semiconductors
Electronic structure
Density functionals
DOI: 10.1002/cphc.201000329
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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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