科研之友
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摘要
Density functional theory calculations were performed for Cr, N, and C monodoping in both rutile and anatase phases of crystalline titania. The formation and binding energies, electronic structure, and optical properties were determined. It was found that although C has a predominant preference for occupying a lattice O-site, N has higher preference for interstitial occupancy in the vicinity of an O atom in anatase, whereas both prefer to maintain interstitial occupancy in rutile, albeit with both N and C exhibiting a relatively higher preference for anatase over rutile. Furthermore, Cr is more energetically stable in the rutile phase relative to anatase for substitutional doping, albeit with comparable formation energies for both interstitial and substitutional doping. Interstitial C-impurities were observed to occupy the oxygen lattice sites in anatase, but not in rutile. In terms of N-doping, it was found that interstitial doping exhibits higher visible light photoactivity than substitutional doping.
- 出版日期2012-12-10
