A first principles study on charge dependent diffusion of point defects in rutile TiO2

Abu Md Asaduzzaman, Peter Krüger

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

A first principles theoretical study on the diffusion mechanism of Ti interstitials and O vacancies in rutile TiO2 is reported. We find that the diffusion depends strongly on the defect charge. Weakly charged Ti ions diffuse preferentially through the open channels along the c axis with a barrier of ∼0.4 eV. Ti4+ ions, however, diffuse perpendicular to c by an interstitialcy mechanism with a barrier of ∼0.2 eV. Neutral oxygen vacancies diffuse along the c axis with a barrier of 0.65 eV.

Original languageEnglish (US)
Pages (from-to)19649-19652
Number of pages4
JournalJournal of Physical Chemistry C
Volume114
Issue number46
DOIs
StatePublished - Nov 25 2010

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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