兴奋剂
Atom(片上系统)
材料科学
电子结构
工作职能
带隙
价(化学)
曲面(拓扑)
价带
厚板
分子物理学
凝聚态物理
结晶学
化学
图层(电子)
纳米技术
光电子学
几何学
物理
嵌入式系统
计算机科学
有机化学
数学
地球物理学
作者
Wei Lin,Yong Fan Zhang,Yang Li,Kai Ning Ding,Jun Qian Li,Yi‐Jun Xu
摘要
The Ti-doped SnO2(110) surface has been investigated by using first-principles method with a slab model. The geometrical optimizations and band-structure calculations have been performed for four possible doping models. Our results indicate that the substitution of Ti for sixfold-coordinated Sn atom at the top layer is most energetically favorable. Compared to the undoped surface, those Sn and O atoms located above Ti atom tend to move toward the bulk side. Besides the surface relaxations, the doping of Ti has significant influences on the electronic structures of SnO2(110) surface, including the value and position of minimum band gap, the components of valence and conduction bands, the distributions of the charge densities, and the work function of the surface. Furthermore, the effects introduced by the substitution of Ti atom observed in the experiments can be well explained when the sixfold-coordinated Sn atom at the first layer is replaced by Ti atom.
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