Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations
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|Title:||Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations||Authors:||Long, Run
English, Niall J.
|Permanent link:||http://hdl.handle.net/10197/2789||Date:||8-Oct-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.||Funding Details:||Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
|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 codoping; Oxygen vacancy; Electronic structure; TiO2||Subject LCSH:||Titanium dioxide
|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
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