Interstitial oxygen and dopant atoms arrangement in tin-doped indium oxide

Talgat M. Inerbaev, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Takashi Nakamura

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

In the present study an attempt to clarify discrepancy between experimental and theoretical results for preference substitution of d or b indium cation sites by tin is performed. For this purpose, the density functional calculations for a number of oxidized and reduced states of ITO with different configurations for tin substituted cation sites are carried out. For reduced states the probability for tin substituants to occupy the b positions is significantly larger than the same value for the d sites. These results indicate that the more favorable occupancy of either b or d cation positions by tin substituent depends on the way of the defect formation.

Original languageEnglish
Pages (from-to)666-669
Number of pages4
JournalMaterials Transactions
Volume48
Issue number4
DOIs
Publication statusPublished - 2007 Apr 1

Keywords

  • Defect structure
  • Density functional calculations
  • Indium tin oxide
  • Interstitial oxygen
  • Transparent conducting oxide

ASJC Scopus subject areas

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

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