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, Run
English, Niall J.
Dai, Ying
Permanent link: http://hdl.handle.net/10197/2723
Date: 15-Sep-2009
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
Type of material: Journal Article
Publisher: ACS Publications
Copyright (published version): 2009 American Chemical Society
Keywords: Rutile TiO2 (110) surface;S doping;Electronic structure
Subject LCSH: Rutile
Titanium dioxide
Doped semiconductors
Electronic structure
Density functionals
DOI: 10.1021/jp904775g
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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