VV and VO2 defects in silicon studied with hybrid density functional theory
AuthorsChristopoulos, Stavros Richard G
Chroneos, Alexander I.
Londos, Charalampos A.
Sgourou, Efstratia N.
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
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AbstractThe formation of VO (A-center), VV and VO2 defects in irradiated Czochralski-grown silicon (Si) is of technological importance. Recent theoretical studies have examined the formation and charge states of the A-center in detail. Here we use density functional theory employing hybrid functionals to analyze the formation of VV and VO2 defects. The formation energy as a function of the Fermi energy is calculated for all possible charge states. For the VV and VO2 defects double negatively charged and neutral states dominate, respectively.
SponsorsResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).