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 language | English (US) |
|---|---|
| Pages (from-to) | 19649-19652 |
| Number of pages | 4 |
| Journal | Journal of Physical Chemistry C |
| Volume | 114 |
| Issue number | 46 |
| DOIs | |
| State | Published - 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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Asaduzzaman, A. M., & Krüger, P. (2010). A first principles study on charge dependent diffusion of point defects in rutile TiO2. Journal of Physical Chemistry C, 114(46), 19649-19652. https://doi.org/10.1021/jp107986a