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Title:Electronic Properties of F/Zr Co-doped anatase TiO2 photocatalysts from GGA+U calculations
Authors:R. Long and N.J. English, 2010
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.
ICHEC Project:Simulation of photo-electronic excitation in titania nanofilms
Publication:Chemical Physics Letters Volume 498, Issues 4-6, Pages 338-344
URL: http://adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010CPL...498..338L&link_type=EJOURNAL
Status: Published

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