Phosphorous–vacancy–oxygen defects in silicon

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

doi:10.1039/c3ta12167d

Phosphorous–vacancy–oxygen defects in silicon

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

King Abdullah University of Science and Technology

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Abstract

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 language	English (US)
Pages (from-to)	11384
Journal	Journal of Materials Chemistry A
Volume	1
Issue number	37
DOIs	https://doi.org/10.1039/c3ta12167d
State	Published - Jul 30 2013

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AU - Wang, Hao

AU - Chroneos, Alexander

AU - Hall, D.

AU - Schwingenschlögl, Udo

AU - Sgourou, E. N.

N1 - KAUST Repository Item: Exported on 2020-10-01

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Y1 - 2013/7/30

N2 - 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.

AB - 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.

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JF - Journal of Materials Chemistry A

IS - 37

ER -

Phosphorous–vacancy–oxygen defects in silicon

Abstract

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