VV and VO2 defects in silicon studied with hybrid density functional theory

S-R.G. Christopoulos, H. Wang, Alexander Chroneos, C.A. Londos, E.N. Sgourou, U. Schwingenschlögl

    Research output: Contribution to journalArticle

    9 Citations (Scopus)


    The 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.
    Original languageEnglish
    JournalJournal of Materials Science: Materials in Electronics
    Volume(in press)
    Publication statusPublished - 2014

    Bibliographical note

    The full text of this item is not available from the repository. Article in press, full citation details will be updated once available.
    The final publication is available at Springer via http://dx.doi.org/10.1007/s10854-014-2576-9.


    • Defects
    • Silicon
    • A-center
    • Charge state
    • Formation energies
    • Hybrid density functional theory
    • Hybrid functionals
    • Negatively charged
    • Neutral state
    • Theoretical study
    • Density functional theory


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