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Proceedings Paper

First principle calculation of stability and effects of doping on sulfur-doped TiO[sub]2[/sub]
Author(s): Shermin Arab; Roger Lake
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Paper Abstract

In this paper, we present the band gap reduction effect of sulfur doping on TiO2 in anatase phase. This study is based on Density Functional Theory (DFT). For these calculations, several types of supercells consisting of 48 atoms in anatase phase are used to study the optoelectronic properties and band gap energy of sulfur-doped TiO2. The band gap reduction effect of sulfur doping as a function of concentration is also studied here. The most stable substitution site for sulfur is predicted based on theoretical calculations. Based on the previous experimental results and the recent theoretical calculations in this paper, it is proven that sulfur doping is a promising approach for band gap reduction of TiO2 for a wide variety of energy-based applications.

Paper Details

Date Published: 19 September 2011
PDF: 7 pages
Proc. SPIE 8109, Solar Hydrogen and Nanotechnology VI, 810907 (19 September 2011); doi: 10.1117/12.894281
Show Author Affiliations
Shermin Arab, Univ. of California, Riverside (United States)
Roger Lake, Univ. of California, Riverside (United States)


Published in SPIE Proceedings Vol. 8109:
Solar Hydrogen and Nanotechnology VI
Yasuhiro Tachibana, Editor(s)

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