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 DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2014-12-07
Print Publication Date2015-03
Permanent link to this recordhttp://hdl.handle.net/10754/575625
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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.
CitationChristopoulos, S.-R. G., Wang, H., Chroneos, A., Londos, C. A., Sgourou, E. N., & Schwingenschlögl, U. (2014). VV and VO2 defects in silicon studied with hybrid density functional theory. Journal of Materials Science: Materials in Electronics, 26(3), 1568–1571. doi:10.1007/s10854-014-2576-9
SponsorsResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).