Electronic conductivity and stability of doped Titania (Ti1-xMxO2, M = Nb, Ru, and Ta)-A density functional theory-based comparison

Download
  1. (PDF, 719 KB)
  2. Get@NRC: Electronic conductivity and stability of doped Titania (Ti1-xMxO2, M = Nb, Ru, and Ta)-A density functional theory-based comparison (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1021/jp100826g
AuthorSearch for: ; Search for: ; Search for: ; Search for: ; Search for:
TypeArticle
Journal titleThe journal of physical chemistry. C, Nanomaterials and interfaces
Volume114
Issue31
Pages1316213167; # of pages: 6
Subjectelectrical conductivity; anatase; rutile structures
AbstractThe structure, electrical conductivity, and stability of Nb-, Ru-, and Ta-doped titania were compared by density functional theory. Both anatase and rutile structures were investigated. Doping causes lattice expansion in all cases. The mechanism by which Ru-doping induces electrical conductivity in titania differs from those by Ta- and Nb-doping. Ru-doping fills the titania band gap primarily with its own d-electrons. On the other hand, Ta- and Nb-doping shift the Fermi level to the originally unfilled conduction states. Substitution free energy calculations indicate that a uniform Ti₀.₇₅M₀.₂₅O₂ solution is favorable for Nb- and Ta-doping but unfavorable for Ru-doping. In addition, we also considered the effect of dopant concentration on the electrical conductivity of doped titania in the rutile phase. For Nb- and Ta-doping, increasing dopant concentration above mole fractions of 0.0625 and 0.125, respectively, gives diminished increment in Fermi level electron density. On the other hand, electron density at the Fermi level of Ru-doped rutile is more linearly dependent on Ru mole fraction.
Publication date
LanguageEnglish
AffiliationNRC Institute for Fuel Cell Innovation; National Research Council Canada
Peer reviewedYes
NPARC number16869223
Export citationExport as RIS
Report a correctionReport a correction
Record identifier97c4be9d-417a-4457-bbd9-83cfa5550b8d
Record created2011-02-15
Record modified2017-03-23
Bookmark and share
  • Share this page with Facebook (Opens in a new window)
  • Share this page with Twitter (Opens in a new window)
  • Share this page with Google+ (Opens in a new window)
  • Share this page with Delicious (Opens in a new window)