Phosphorous–vacancy–oxygen defects in silicon

Hao Wang, Alexander Chroneos, D. Hall, Udo Schwingenschlögl, E. N. Sgourou

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10 Scopus citations


Electronic structure calculations employing the hybrid functional approach are used to gain fundamental insight in the interaction of phosphorous with oxygen interstitials and vacancies in silicon. It recently has been proposed, based on a binding energy analysis, that phosphorous–vacancy–oxygen defects may form. In the present study we investigate the stability of this defect as a function of the Fermi energy for the possible charge states. Spin polarization is found to be essential for the charge neutral defect.
Original languageEnglish (US)
Pages (from-to)11384
JournalJournal of Materials Chemistry A
Issue number37
StatePublished - Jul 30 2013

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KAUST Repository Item: Exported on 2020-10-01


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