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摘要
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.
- 出版日期2013-6-7
