Effect of crystal field on the formation and diffusion of oxygen vacancy at anatase (101) surface and sub-surface
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 subsurfa...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2020-02-01
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| Series: | Progress in Natural Science: Materials International |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1002007119305660 |