Electronic properties of F/Zr co-doped anatase TiO2 photocatalysts from GGA + U calculations
08 October 2010
23T09:38:04Z February 2011
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.
Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Irish Centre for High-End Computing (ICHEC)
Type of Material
Chemical Physics Letters
Copyright (Published Version)
2010 Elsevier B.V.
Subject – LCSH
Status of Item
This item is made available under a Creative Commons License