A-centers in silicon studied with hybrid density functional theory
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/314526
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AbstractDensity 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.
CitationWang 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.
JournalApplied Physics Letters