Doping and compensation in Nb-doped anatase and rutile TiO2

The substitutional Nb donor states in anatase and rutile TiO2 are calculated using the screened exchange hybrid density functional. The calculations find that Nb forms a shallow state in anatase and a deep state in rutile TiO2, as in experiment. Donors in anatase are found to become compensated in O...

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Bibliographic Details
Published in:Journal of applied physics 2013-06, Vol.113 (21)
Main Authors: Lee, Hsin-Yi, Robertson, John
Format: Article
Language:English
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Summary:The substitutional Nb donor states in anatase and rutile TiO2 are calculated using the screened exchange hybrid density functional. The calculations find that Nb forms a shallow state in anatase and a deep state in rutile TiO2, as in experiment. Donors in anatase are found to become compensated in O-rich conditions because oxygen interstitial acceptors acquire a negative formation energy for Fermi energies high in the band gap. O-poor conditions permit doping, not by creating O vacancies but by inhibiting the formation of oxygen interstitials which compensate doping.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.4808475