Rutile band-gap states induced by doping with manganese in various oxidation states

Mazharul M. Islam, Thomas Bredow

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

The effect of manganese doping on the electronic structure of titania in the rutile modification is investigated theoretically. The relative stability of the chemically accessible Mn oxidation states +I to +VII for MnTi defects is calculated in dependence of the spin state. For all MnTi oxidation states except +IV, additional lattice defects such as O and Ti vacancies were introduced to obtain charge neutrality. According to the calculated formation energies, Mn4+ is the most stable oxidation state for MnTi substitution in comparison with Mn3+ and Mn2+ doping. Depending on the Mn oxidation state, occupied and unoccupied states are created in the titania band gap.

Original languageEnglish
Pages (from-to)5534-5541
Number of pages8
JournalJournal of Physical Chemistry C
Volume119
Issue number10
Early online date4 Mar 2015
DOIs
Publication statusPublished - 12 Mar 2015

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

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