A-centers in silicon studied with hybrid density functional theory

Abstract
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.

Citation
Wang H, Chroneos A, Londos CA, Sgourou EN, Schwingenschlögl U (2013) A-centers in silicon studied with hybrid density functional theory. Appl Phys Lett 103: 052101. doi:10.1063/1.4817012.

Publisher
AIP Publishing

Journal
Applied Physics Letters

DOI
10.1063/1.4817012

Additional Links
http://scitation.aip.org/content/aip/journal/apl/103/5/10.1063/1.4817012

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