First principle calculation of stability and effects of doping on sulfur-doped TiO[sub]2[/sub]

Shermin Arab; Roger Lake

doi:10.1117/12.894281

19 September 2011 First principle calculation of stability and effects of doping on sulfur-doped TiO₂

Shermin Arab, Roger Lake

Proceedings Volume 8109, Solar Hydrogen and Nanotechnology VI; 810907 (2011) https://doi.org/10.1117/12.894281
Event: SPIE Solar Energy + Technology, 2011, San Diego, California, United States

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.

Citation Download Citation

Shermin Arab and Roger Lake "First principle calculation of stability and effects of doping on sulfur-doped TiO₂", Proc. SPIE 8109, Solar Hydrogen and Nanotechnology VI, 810907 (19 September 2011); https://doi.org/10.1117/12.894281

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