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dc.contributor.authorLin, Yanmingen_US
dc.contributor.authorJiang, Zhenyien_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.contributor.authorHu, Xiaoyunen_US
dc.contributor.authorZhang, Xiaodongen_US
dc.contributor.authorZhu, Haiyanen_US
dc.contributor.authorFan, Junen_US
dc.contributor.authorLin, Sheng Hsienen_US
dc.date.accessioned2014-12-08T15:29:58Z-
dc.date.available2014-12-08T15:29:58Z-
dc.date.issued2013en_US
dc.identifier.issn2050-7488en_US
dc.identifier.urihttp://hdl.handle.net/11536/21479-
dc.identifier.urihttp://dx.doi.org/10.1039/c3ta01298ken_US
dc.description.abstractThe 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.isoen_USen_US
dc.titleC/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT studyen_US
dc.typeArticleen_US
dc.identifier.doi10.1039/c3ta01298ken_US
dc.identifier.journalJOURNAL OF MATERIALS CHEMISTRY Aen_US
dc.citation.volume1en_US
dc.citation.issue14en_US
dc.citation.spage4516en_US
dc.citation.epage4524en_US
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000315968900016-
dc.citation.woscount6-
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