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Updated: Sep 24, 2025
Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
Published on: June 9, 2023
The role of surface reduction in the formation of Ti interstitials
Julian Gaberle1, Alexander Shluger1
1Department of Physics and Astronomy, University College London Gower Street WC1E 6BT London UK a.shluger@ucl.ac.uk.
Abstract:
Density functional theory simulations are used to investigate the formation and mobility of Ti interstitial ions, Tii, at the (110) surface of rutile TiO2. Interstitials were found to be favoured in the second layer below the surface plane, where they induce electron polaron states at surface and subsurface lattice Ti atoms. Reduction of the surface significantly lowers the barrier for Tii formation at the surface: the barrier for formation of Tii is reduced to just ∼0.5 eV for a Ti atom next to two bridging oxygen vacancies. However, the barrier to separate the interstitial from the surface oxygen vacancies is ∼2.5 eV. The bulk diffusion barrier is recovered after the interstitial is moved away from the vacancy complex. These results support an experimentally postulated mechanism of Tii formation and contribute to our understanding of the TiO2 surface reduction and reoxidation.
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