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

*この研究の対応する著者

研究成果: Article査読

3 被引用数 (Scopus)

抄録

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.

本文言語English
論文番号aabc37
ジャーナルMaterials Research Express
5
4
DOI
出版ステータスPublished - 2018 4 25
外部発表はい

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 生体材料
  • 表面、皮膜および薄膜
  • ポリマーおよびプラスチック
  • 金属および合金

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