Phosphorous–vacancy–oxygen defects in silicon | Zendy

H. Wang | Zendy; A. Chroneos | Zendy; David Hall | Zendy; E. N. Sgourou | Zendy; Udo Schwingenschlögl | Zendy

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Phosphorous–vacancy–oxygen defects in silicon

Author(s) -

H. Wang,

A. Chroneos,

David Hall,

E. N. Sgourou,

Udo Schwingenschlögl

Publication year - 2013

Publication title -

journal of materials chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.637

H-Index - 212

eISSN - 2050-7488

pISSN - 2050-7496

DOI - 10.1039/c3ta12167d

Subject(s) - silicon , vacancy defect , oxygen , materials science , chemical physics , condensed matter physics , charge (physics) , hybrid functional , fermi level , density functional theory , atomic physics , computational chemistry , chemistry , optoelectronics , physics , nuclear physics , organic chemistry , quantum mechanics , electron

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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