Energetic and electronic properties of P Doping at the rutile TiO2 (110) Surface from First Principles
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Title: | Energetic and electronic properties of P Doping at the rutile TiO2 (110) Surface from First Principles | Authors: | Long, Run English, Niall J. |
Permanent link: | http://hdl.handle.net/10197/2724 | Date: | 20-Apr-2009 | Online since: | 2011-01-14T16:50:40Z | Abstract: | The energetic and electronic properties of various P doping configurations at the rutile TiO2 (110) surface are investigated by first-principles density functional theory (DFT) calculations. Several substitution and adsorption configurations for P impurities at the surface and the subsurface are considered. The stability of the P-doped systems is compared on the basis of the calculated formation energy and adsorption energy. Our calculated results indicate that the P impurities replace surface Ti atoms preferentially under O-rich growth conditions,and surface O atoms under Ti-rich conditions. In addition, it was found that the creation of oxygen vacancies favors P incorporation at substitution sites but not at adsorption sites. Doping with a single P atom into an O site may lead to either anionic or cationic states in the dopant. This causes either band-to-band transitions or introduces gap states to band transitions, with the former corresponding to a small band gap narrowing or broadening and the latter resulting in obvious reductions of photon transition energy. Substitutional replacement of Ti atoms by P atoms and adsorption on the surface (P-cation doping) results in either a small band reduction or a slight band gap enlargement, depending on the doping sites. It is speculated that the interaction between P impurities and surface oxygen vacancies will lead to further enhanced photocatalytic activity in the visible light region. | Funding Details: | Science Foundation Ireland Irish Research Council for Science, Engineering and Technology Other funder |
Type of material: | Journal Article | Publisher: | ACS Publications | Journal: | Journal of Physical Chemistry C | Volume: | 113 | Issue: | 21 | Start page: | 9423 | End page: | 9430 | Copyright (published version): | 2009 American Chemical Society | Keywords: | Rutile TiO2 (110) surface; P doping; Electronic structure | Subject LCSH: | Rutile Titanium dioxide Doped semiconductors Electronic structure |
DOI: | 10.1021/jp9016135 | Other versions: | http://dx.doi.org/10.1021/jp9016135 | 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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