DFT description on electronic structure and optical absorption properties of anionic S-doped anatase TiO2

被引:192
|
作者
Tian, FengHui [1 ]
Liu, ChengBu [1 ]
机构
[1] Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 36期
关键词
D O I
10.1021/jp0635462
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Plane-wave-based pseudopotential density functional theory (DFT) calculations are used to characterize the doping effect of S substituting for O in anatase TiO2. Through band structure calculation, a direct band gap is predicted in TiO2-xSx. Electronic structure analysis shows that the doping S could substantially lower the band gap of TiO2 by the presence of an impurity state of S 3p on the upper edge of the valence band. Excitations from the impurity state of S 3p to the conduction band may be responsible for the red shift of the absorption edge observed in the S-doped TiO2. The band gap lowering and red shift of the absorption edge are found to increase as the sulfur concentration increases.
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页码:17866 / 17871
页数:6
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