Effects of oxygen defects on electronic band structures and dopant migration in Sn-doped TiO2 by density functional studies

Abstract In this work, we investigated the influence of oxygen vacancy on the electronic band structures and dopant migration properties of Sn-doped TiO2 (both rutile and anatase phases) using density functional calculations. Our results demonstrated that the oxygen vacancy could significantly reduce electronic band gaps of Sn-doped TiO2, and result in direct-indirect transition of band structures. The migration of interstitial Sn atom in rutile phase is found to be much easier than that in anatase phase, and the presence of oxygen vacancy can significantly reduce the migration barrier.

• Publication year

  2020

• Venue

  Chemical Physics Letters

• Publication date

  2020-09-01

• Fields of study

  Materials Science, Chemistry

• Identifiers
  DOI 10.1016/j.cplett.2020.137732
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

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