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Phosphorous–vacancy–oxygen defects in silicon
2013
Journal of Materials Chemistry A
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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
doi:10.1039/c3ta12167d
fatcat:iggkr4fqqrelhf5s5qx2xfgojy