Structural characterizations and electronic properties of Ti-doped SnO 2(110) surface: A first-principles study

Wei Lin, Yong Fan Zhang, Yi Li, Kai Ning Ding, Jun Qian Li, Yi Jun Xu

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The Ti-doped Sn O2 (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 Sn O2 (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.

Original languageEnglish (US)
Article number054704
JournalJournal of Chemical Physics
Issue number5
StatePublished - Feb 13 2006

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