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) surfaceP dopingElectronic 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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