KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
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AbstractElectronic 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.
CitationWang H, Chroneos A, Hall D, Sgourou EN, Schwingenschlögl U (2013) Phosphorous-vacancy-oxygen defects in silicon. J Mater Chem A 1: 11384. doi:10.1039/c3ta12167d.
PublisherRoyal Society of Chemistry (RSC)
JournalJournal of Materials Chemistry A