Electronic states of sulfur doped TiO2 by first principles calculations

Tomoyuki Yamamoto*, Fumie Yamashita, Isao Tanaka, Eiichiro Matsubara, Atsushi Muramatsu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

38 Citations (Scopus)


First principles calculations of rutile-type TiO2:S have been performed to investigate the effect of sulfur solutes on the electronic structure. Plane-wave pseudopotentials method has been employed and atomic relaxations were fully taken into account. All possible geometric configurations for sulfur solutes within a 12-atoms supercell have been examined changing sulfur concentration of x = 0, 0.25, 0.5, 0.75 and 1. Theoretical direct band gap is found to decrease as sulfur concentration is increased. The dependence on the sulfur concentration is weaker than that was predicted in literature. Both the optimization of solute configuration and atomic relaxation are found to be essential for quantitative evaluation of the electronic structures in the alloy.

Original languageEnglish
Pages (from-to)1987-1990
Number of pages4
JournalMaterials Transactions
Issue number7
Publication statusPublished - 2004 Jul
Externally publishedYes


  • Band gap
  • First principles calculations
  • Solutes
  • Sulfur
  • Titanium dioxide

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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