摘要
采用基于密度泛函理论的第一性原理平面波超软赝势法,计算了未掺杂,W,S单掺杂及W-S共掺杂TiO2的电子结构和光学性质.结果表明:掺杂后晶格畸变,晶格常数变大并在TiO2禁带中引入杂质能级.对于S单掺杂TiO2,禁带宽度减小和杂质能级的引入导致吸收光谱红移,而对于W单掺杂和W-S共掺杂,禁带宽度的明显增大致使掺杂后TiO2的吸收光谱蓝移.
The electronic structures and optical properties of pure anatase TiO2, W doped, S doped and W-S co-doped anatase TiO2 are calculated using the plane-wave ultra-soft pseudo-potential （PWPP） method based on the density functional theory. The results indicate that the lattice is distorted and the lattice constant is enlarged due to doping. The doping also introduces impurity energy levels into the forbidden band. For the S-doped TiO2, its forbidden band width decreases and the introduction of impurity energy levels result in the red shift of the absorption band edge, but for the W-doped and W-S co-doped anatase TiO2, their obviously increased forbidden band gaps result in the blue shifts of the absorption spectra.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2012年第22期182-187,共6页
Acta Physica Sinica
基金
河北大学自然科学研究计划基金(批准号:2007-110)
河北省教育厅科学研究计划项目(批准号:Z2010119)资助的课题~~
关键词
电子结构
杂质能级
光学性质
electronic structure, impurity energy level, optical property
