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

Abu Md Asaduzzaman; Peter Krüger

doi:10.1021/jp107986a

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

Abu Md Asaduzzaman, Peter Krüger

School of Science, Engineering & Technology (Harrisburg)

Research output: Contribution to journal › Article › peer-review

16 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 language	English (US)
Pages (from-to)	19649-19652
Number of pages	4
Journal	Journal of Physical Chemistry C
Volume	114
Issue number	46
DOIs	https://doi.org/10.1021/jp107986a
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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10.1021/jp107986a

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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.",

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AB - 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.

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

Abstract

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