Abstract
Adsorption spectrum of anatase crystal with different concentration of oxygen vacancies based on three models was calculated by plane wave pseudo potential method based on the density functional theory. It was found that F′ color center can be yielded, while the F color center not. With higher oxygen vacancy concentration in the anatase crystal, the stronger adsorption of photo energy can be obtained. Different type of adsorption spectrum formed under various concentration of oxygen vacancy. The transmitted light caused by F′ color differs with different concentration of oxygen vacancy in the anatase crystal, and the color observed varied, which was consistent with the result got by defect chemical experiment.
| Original language | English |
|---|---|
| Pages (from-to) | 190-193 |
| Number of pages | 4 |
| Journal | Gongneng Cailiao/Journal of Functional Materials |
| Volume | 40 |
| Issue number | 2 |
| State | Published - Feb 2009 |
Keywords
- Adsorption spectrum
- Anatase
- F′ color center
- High concentration of oxygen vacancy
- The first principle
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