Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lin, Yanming | en_US |
dc.contributor.author | Jiang, Zhenyi | en_US |
dc.contributor.author | Zhu, Chaoyuan | en_US |
dc.contributor.author | Hu, Xiaoyun | en_US |
dc.contributor.author | Zhang, Xiaodong | en_US |
dc.contributor.author | Zhu, Haiyan | en_US |
dc.contributor.author | Fan, Jun | en_US |
dc.contributor.author | Lin, Sheng Hsien | en_US |
dc.date.accessioned | 2014-12-08T15:29:58Z | - |
dc.date.available | 2014-12-08T15:29:58Z | - |
dc.date.issued | 2013 | en_US |
dc.identifier.issn | 2050-7488 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/21479 | - |
dc.identifier.uri | http://dx.doi.org/10.1039/c3ta01298k | en_US |
dc.description.abstract | The electronic and optical properties of several possible C/B-codoped models of anatase and rutile TiO2 have been investigated systematically using spin-polarized density functional theory calculations. Our calculated results show that the synergistic effect of C/B codoping can induce some hybridized energy states appearing in the forbidden gap and the band gap has a narrowing in anatase and rutile TiO2, which can lead to a decrease of the photon excitation energy and an obvious red-shift of the optical absorption edge. These results lead to an excellent photocatalytic activity in C/B-codoped TiO2. Moreover, with the increase of C and B impurities' concentration in anatase and rutile TiO2, we find that the intensity of impurity states has a strengthening in the band gap, the position of impurity states changes, and the visible-light absorption performance improves gradually. | en_US |
dc.language.iso | en_US | en_US |
dc.title | C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1039/c3ta01298k | en_US |
dc.identifier.journal | JOURNAL OF MATERIALS CHEMISTRY A | en_US |
dc.citation.volume | 1 | en_US |
dc.citation.issue | 14 | en_US |
dc.citation.spage | 4516 | en_US |
dc.citation.epage | 4524 | en_US |
dc.contributor.department | 應用化學系分子科學碩博班 | zh_TW |
dc.contributor.department | Institute of Molecular science | en_US |
dc.identifier.wosnumber | WOS:000315968900016 | - |
dc.citation.woscount | 6 | - |
Appears in Collections: | Articles |
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