KAUST DepartmentComputational Physics and Materials Science (CPMS)
Imaging and Characterization Core Lab
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2013-07-30
Print Publication Date2013
Permanent link to this recordhttp://hdl.handle.net/10754/315759
MetadataShow full item record
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