Cobalt-related defects in silicon

Terrance Gibbons, Daniel J Backlund, Stefan Estreicher

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Transition metals from the 3d series are unavoidable and unwanted contaminants in Si-based devices. Cobalt is one of the most poorly understood impurities with incomplete experimental information and few theoretical studies. In this contribution, the properties of interstitial cobalt (Coi) in Si and its interactions with the vacancy, self-interstitial, hydrogen, and substitutional boron are calculated using the first-principles tools. The stable configurations, gap levels, and binding energies are predicted. The activation energy for diffusing Coi is calculated with the nudged-elastic-band method and found to be slightly lower than that of interstitial copper and nickel. The binding energies and gap levels of the substitutional cobalt (Cos) and of the {Cos,H} and {Cos,H,H} complexes are close to the experimental data. The properties of the cobalt-boron pair are calculated.

Original languageEnglish
Article number045704
Pages (from-to)045704
JournalJournal of Applied Physics
Issue number4
StatePublished - Jan 28 2017


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