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Investigations of Photocatalyst TiO2 and Organic Light-emitting Materials

TiO2. Structural and electronic properties of TiO2 polymorphs denser than rutile, i.e. £\-PbO2-, baddeleyite, fluorite, and cotunnite-type were calculated by a first-principle pseudo-potential method based on density functional theory with local density approximation. Using experimental and theoretical lattice parameters of ambient TiO2, i.e. anatase and rutile as standard, the fluorite-type TiO2 has the narrowest band gap among the post-rutile phases. This character is important for the potential applications as visible-light-responsive photocatalyst.
In additional to the bulk properties of dense TiO2 polymorphs the surface energies of

Identiferoai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0710104-223657
Date10 July 2004
CreatorsKuo, Ming-Yu
ContributorsJin-Long Hong, Cheng-Lung Chen, Jih-Chen Chiang, Pouyan Shen, Der-Shin Gan, Li-Hwa Lu
PublisherNSYSU
Source SetsNSYSU Electronic Thesis and Dissertation Archive
LanguageEnglish
Detected LanguageEnglish
Typetext
Formatapplication/pdf
Sourcehttp://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0710104-223657
Rightsnot_available, Copyright information available at source archive

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