Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations

Files in This Item:
File Description SizeFormat 
Elec Properties of F Zr co doped anatase Tio2 2010.pdf5.99 MBAdobe PDFDownload
Title: Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations
Authors: Long, RunEnglish, Niall J.
Permanent link: http://hdl.handle.net/10197/2789
Date: 8-Oct-2010
Online since: 2011-02-23T09:38:04Z
Abstract: The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, leading to band gap narrowing. For Zr-doping, Zr 4d orbitals reside well into the conduction band, with essentially no band gap change. For F/Zr–codoping, the electronic structure is similar to that for F–monodoping, where Ti3+ gap states are induced by both the oxygen vacancy and F dopant. The influence of oxygen vacancies indicates that interplay between dopants and oxygen vacancies is key for improvement of photocatalytic activity. The theoretical findings present a reasonable explanation of recent experimental results.
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: Elsevier
Journal: Chemical Physics Letters
Volume: 498
Issue: 4-6
Start page: 338
End page: 344
Copyright (published version): 2010 Elsevier B.V.
Keywords: F/Zr codopingOxygen vacancyElectronic structureTiO2
Subject LCSH: Titanium dioxide
Doped semiconductors
Electronic structure
Density functionals
DOI: 10.1016/j.cplett.2010.09.006
Language: en
Status of Item: Peer reviewed
Appears in Collections:Solar Energy Conversion (SEC) Cluster Research Collection
Chemical and Bioprocess Engineering Research Collection

Show full item record

Citations 20

Last Week
Last month
checked on Sep 11, 2020

Page view(s) 20

Last Week
Last month
checked on Sep 25, 2020

Download(s) 5

checked on Sep 25, 2020

Google ScholarTM



This item is available under the Attribution-NonCommercial-NoDerivs 3.0 Ireland. No item may be reproduced for commercial purposes. For other possible restrictions on use please refer to the publisher's URL where this is made available, or to notes contained in the item itself. Other terms may apply.