Abstract
The intrinsic oxygen vacancy (Ov) in TiO2 is a vital topic of semiconductor materials. Here, we use the first-principles calculations to explore the formation and diffusion properties of Ov at anatase (101) slab, combined with the crystal filed theory. The calculated result shows that Ov at subsurface is not only more stable than that at surface, but also prefers to cluster together at subsurface. The stability of Ov at subsurface is mainly attributed to the Ti3d orbitals in different crystal fields occupied by the excess electrons. Further calculation reveals that the Ov diffusion is greatly affected by the excess electrons. These results presented here show the importance of 3d orbitals in different crystal field, which should be helpful to understand the behavior of Ov at other transition metal oxide.
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