Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations
Files in This Item:
|Elec Properties of F Zr co doped anatase Tio2 2010.pdf||5.99 MB||Adobe PDF||Download|
|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||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
Show full item record
Page view(s) 5226
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.