Electronic states of sulfur doped TiO2 by first principles calculations
Electronic states of sulfur doped TiO2 by first principles calculations
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DOI：
10.2320/matertrans.45.1987
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发表时间：
2004-07
影响因子：
1.2
通讯作者：
Tomoyuki Yamamoto;F. Yamashita;I. Tanaka;E. Matsubara;A. Muramatsu
中科院分区：
文献类型：
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作者：
Tomoyuki Yamamoto;F. Yamashita;I. Tanaka;E. Matsubara;A. Muramatsu
采用第一性原理计算方法研究了金红石型TiO2：S中硫溶质对电子结构的影响。采用平面波赝势方法，充分考虑了原子的弛豫过程。改变硫浓度x = 0，0.25，0.5，0.75和1，所有可能的几何构型的硫溶质在12个原子的超晶胞已被检查。理论直接带隙随着硫浓度的增加而减小。对硫浓度的依赖性比文献中预测的要弱。溶质组态的优化和原子弛豫被发现是必不可少的定量评估的电子结构的合金。
First principles calculations of rutile-type TiO 2 :S have been performed to investigate the effect of sulfur solutes on the electronic structure. Plane-wave pseudopotentials method has been employed and atomic relaxationswere fully taken into account. All possible geometric configurations for sulfur solutes within a 12-atoms supercell have been examined changing sulfur concentration of x = 0, 0.25, 0.5, 0.75 and 1. Theoretical direct band gap is found to decrease as sulfur concentration is increased. The dependence on the sulfur concentration is weaker than that was predicted in literature. Both the optimization of solute configuration and atomic relaxation are found to be essential for quantitative evaluation of the electronic structures in the alloy.