Geometric structure of Sn dopants in sputtered TiO2 film revealed by x-ray absorption spectroscopy and first-principles DFT calculations

Toshihiro Okajima, Junjun Jia, Yuzo Shigesato

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The crystal structure of tin (Sn)-doped titanium dioxide (TiO2) film was investigated by using x-ray absorption fine structure (XAFS) measurement and first principle calculations. XAFS measurements suggest that Sn doping can enhance the growth of rutile TiO2 phase, where Sn ions are considered to substitute into Ti sites with a valence of 4+. First principles calculation reveals that Sn doping can reduce obviously the formation energy of the rutile phase. By comparing the measured and calculated XAFS spectra, we found that the geometric structure of Sn dopant can be understood as the alignment of SnO6 tetrahedrons through a corner oxygen in the Sn-doped TiO2 film, that is, the Sn ions substituted in the Ti sites and made a one-dimensional zigzag '-Sn-O-Sn-' chain.

Original languageEnglish
Article numberaabc37
JournalMaterials Research Express
Volume5
Issue number4
DOIs
Publication statusPublished - 2018 Apr 25
Externally publishedYes

Keywords

  • First-principles calculations
  • Sn dopant
  • Titanium dioxide
  • X-ray absorption spectroscopy

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • Surfaces, Coatings and Films
  • Polymers and Plastics
  • Metals and Alloys

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