A-centers in silicon studied with hybrid density functional theory | Zendy

H. Wang | Zendy; A. Chroneos | Zendy; C. A. Londos | Zendy; E. N. Sgourou | Zendy; Udo Schwingenschlögl | Zendy

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A-centers in silicon studied with hybrid density functional theory

Author(s) -

H. Wang,

A. Chroneos,

C. A. Londos,

E. N. Sgourou,

Udo Schwingenschlögl

Publication year - 2013

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.4817012

Subject(s) - density functional theory , silicon , hybrid functional , thomas–fermi model , materials science , chemical physics , fermi level , charge (physics) , condensed matter physics , orbital free density functional theory , atomic physics , molecular physics , computational chemistry , chemistry , physics , quantum mechanics , optoelectronics , electron

Density functional theory employing hybrid functional is used to gain fundamental insight into the interaction of vacancies with oxygen interstitials to form defects known as A-centers in silicon. We calculate the formation energy of the defect with respect to the Fermi energy for all possible charge states. It is found that the neutral and doubly negatively charged A-centers dominate. The findings are analyzed in terms of the density of states and discussed in view of previous experimental and theoretical studies

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