Influence of oxygen nonstoichiometry and doping with 2p-,3p-, 6p- and 3d- elements on electronic structure,optical properties and photocatalytic activity of rutile and anatase:ab initio approaches.

Publication date: Available online 30 October 2014 Source:Journal of Photochemistry and Photobiology C: Photochemistry Reviews Author(s): V.M. Zainullina , V.P. Zhukov , M.A. Korotin Among wide-energy-gap semiconductors, doped titanium dioxides (anatase or/and rutile polymorphs) are the most promising materials for designing photocatalysts active in the visible region of solar spectrum, for photodegradation of organic molecules and for photolysis of water. It has been established recently that doping of titanium dioxides with 2p-, 3p-, 6p- and 3d-elements significantly increases their photocatalytic activity. In this review we summarize calculation results on the electronic structure and optical properties of bulk stoichiometric and nonstoichiometric rutile and anatase and their doped compounds obtained by means of ab initio methods of condensed matter physics: the linearized muffin-tin orbital method, the linearized augmented plane-wave method, the plane-wave pseudopotential method, the coherent potential method, the Hartree-Fork method, etc. The possibilities and restrictions of the methods for accurate calculations of the electronic structure and optical properties of stoichiometric and nonstoichiometric titanium dioxides and titanium dioxides doped with 2p-, 3p-, 6p- and 3d-elements are discussed. As calculated with the included Coulomb correlation correction, within the hybrid potential approximation or with the self-interaction correction taken into account, the ...

Source: Journal of Photochemistry and Photobiology C: Photochemistry Reviews - November 4, 2014 Category: Chemistry Source Type: research