Vanadium interactions in crystalline silicon

Daniel J Backlund, Terrance Gibbons, Stefan Estreicher

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10 Scopus citations


The properties of interstitial vanadium (Vi) in Si and its interactions with the vacancy and the self-interstitial, as well as with hydrogen, are calculated using first-principles techniques. The stable configurations, gap levels, and binding energies agree well with the available experimental data. The nudged-elastic-band method is used to calculate the activation energies for diffusion of Vi in various charge states. They range from 1.46 (for Vi+) to 2.04 eV (for Vi-). The (trigonal) {Vi,H} pair has a binding energy of 1.15 eV, a donor level at Ec-0.61eV, and possibly an acceptor level Ec-0.07eV. Substitutional vanadium (Vs) can also trap H interstitials and form electrically active {Vs,H} and {Vs,H,H} complexes.

Original languageEnglish
Article number195210
Pages (from-to)195210/1-6
JournalPhysical Review B
Issue number19
StatePublished - Nov 28 2016


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