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

V. M. Zainullina, V. P. Zhukov, M. A. Korotin

Research output: Contribution to journalReview articlepeer-review

30 Citations (Scopus)

Abstract

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 2. p-, 3. p-, 6. p- and 3. d-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-Fock 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 2. p-, 3. p-, 6. p- and 3. d-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 electronic structure and optical spectrum are in agreement with the experimental data. The results of the calculations correspond to the observed photocatalytic activity of rutile and anatase.

Original languageEnglish
Pages (from-to)58-83
Number of pages26
JournalJournal of Photochemistry and Photobiology C: Photochemistry Reviews
Volume22
DOIs
Publication statusPublished - Mar 2015
Externally publishedYes

Keywords

  • Ab initio methods
  • Absorption
  • Electronic structure
  • Photocatalyst

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