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
| Identifer | oai:union.ndltd.org:NSYSU/oai:NSYSU:etd-0710104-223657 |
| Date | 10 July 2004 |
| Creators | Kuo, Ming-Yu |
| Contributors | Jin-Long Hong, Cheng-Lung Chen, Jih-Chen Chiang, Pouyan Shen, Der-Shin Gan, Li-Hwa Lu |
| Publisher | NSYSU |
| Source Sets | NSYSU Electronic Thesis and Dissertation Archive |
| Language | English |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0710104-223657 |
| Rights | not_available, Copyright information available at source archive |
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