First-principles study of S doping at the rutile TiO2 (110) surface

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Title: First-principles study of S doping at the rutile TiO2 (110) surface
Authors: Long, RunEnglish, Niall J.Dai, Ying
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Date: 15-Sep-2009
Online since: 2011-01-14T16:40:54Z
Abstract: The structural, energetic and electronic properties of various S doping configurations by substitution and adsorption at the rutile TiO2 (110) surface have been investigated by first-principles density functional theory (DFT) calculations. The stability of these configurations has been compared on the basis of the calculated formation and adsorption energies. Our results indicate that S dopants replace surface O atoms or bind to Ti atoms preferentially. Moreover, implantation of S dopants into the rutile lattice favored the formation of oxygen vacancies, which promotes further S incorporation. Doping of single S atoms into Ti sites (S-cation doping) led to relatively small reductions of the photon transition energy, while S-substitution of O atoms (S-anion doping) and adsorption on the surface (S-cation/anion doping) resulted in significant red-shifts of the optical absorption edge. Our results suggest that the interplay between S impurities and oxygen vacancies does not enhance visible light absorption in an obvious way, and helps to rationalise recent experimental studies.
Funding Details: Science Foundation Ireland
Irish Research Council for Science, Engineering and Technology
Other funder
metadata.dc.description.othersponsorship: Irish Centre for High End Computing
National Basic Research Program of China (Grant No. 2007CB613302)
National Natural Science Foundation of China (NSFC) (Grant No. 10774091)
Natural Science Foundation of Shandong Province (Grant No. Y2007A18)
The Specialized Research Fund for the Doctoral Program of Higher Education, State Education Ministry of China (20060422023)
Type of material: Journal Article
Publisher: ACS Publications
Journal: Journal of Physical Chemistry C
Volume: 113
Issue: 40
Start page: 1764
End page: 1770
Copyright (published version): 2009 American Chemical Society
Keywords: Rutile TiO2 (110) surfaceS dopingElectronic structure
Subject LCSH: Rutile
Titanium dioxide
Doped semiconductors
Electronic structure
Density functionals
DOI: 10.1021/jp904775g
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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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