Theoretical study on the structural and electronic properties of the reduced SnO2(110) surface

Yong Fan Zhang, Wei Lin, Qi Wei Wang, Yi Li, Jun Qian Li

Research output: Contribution to journalArticlepeer-review

Abstract

The reduced SnO2(110) surface has been investigated by using first-principles method with a slab model. By examining the vacancy formation energy of three kinds of reduced SnO2(110) surfaces, the most energetically favorable defect surface is confirmed to be the surface with the coexistence of bridging and in-plane oxygen vacancies, which is different with the traditional model by only removing bridging oxygen. The results of band structure calculations indicate that the electronic structure of this defect surface is similar to the SnO surface.

Original languageEnglish (US)
Pages (from-to)606-612
Number of pages7
JournalJiegou Huaxue
Volume26
Issue number5
StatePublished - Jun 25 2007

Keywords

  • Band structure
  • Defect state
  • SnO(110) surface

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