- Title
- Optical properties of anatase and rutile titanium dioxide: ab initio calculations for pure and anion-doped material
- Creator
- Hossain, Faruque M.; Sheppard, Leigh; Nowotny, Janusz; Murch, Graeme E.
- Relation
- Journal of Physics and Chemistry of Solids Vol. 69, Issue 7, p. 1820-1828
- Publisher Link
- http://dx.doi.org/10.1016/j.jpcs.2008.01.017
- Publisher
- Elsevier
- Resource Type
- journal article
- Date
- 2008
- Description
- The optical properties of rutile and anatase titanium dioxide (TiO₂) are calculated from the imaginary part of the dielectric function using pseudopotential density functional method within its generalized gradient approximation (GGA) and a scissors approximation. The fundamental absorption edges calculated for the unit cell of both rutile and anatase are consistent with experimentally reported results of single crystal rutile and anatase TiO₂ and with previous theoretical calculations. A significant optical anisotropy is observed in the anatase structure which holds promise for investigating the band gap modification with better visible-light response and provides a reliable foundation for addressing the effect of impurities on the fundamental absorption edge/band gap of anatase TiO₂. Further calculations on the electronic structure and the optical properties of C-, N-, and S-doped anatase TiO₂ are performed. The results are analyzed and discussed in terms of optical anisotropy and scissors approximations.
- Subject
- electronic materials; oxides; ab initio calculations; electronic structure; optical properties
- Identifier
- http://hdl.handle.net/1959.13/43324
- Identifier
- uon:5444
- Identifier
- ISSN:0022-3697
- Language
- eng
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