Copper interactions with H, O, and the self-interstitial in silicon

D. West, S. K. Estreicher, S. Knack, J. Weber

Research output: Contribution to journalArticlepeer-review

43 Scopus citations


The interactions between substitutional copper in Si and one to four hydrogen interstitials are studied using first-principles molecular-dynamics simulations. Up to three H's can bind covalently to one Cus. These complexes have been observed by deep level transient spectroscopy. The structures and binding energies are calculated, and the vibrational modes predicted. Although {Cus,H4} does have a small binding energy relative to {Cus,H3}+HBC, constant-temperature dynamics show that this complex is not stable. It can break up in several ways, one of them is the dissociation into Cus + 2H2 molecules. The interactions between interstitial copper and interstitial oxygen show that Cui+ prefers to be in the slightly larger void adjacent to Oi, but the binding energy is quite small (0.31 eV) and no covalent Cu-O overlap occurs. The interactions of Cu i with an A center (oxygen-vacancy complex) involve a kickout Cu i+{O,V}→{Cus,Oi}+1.7 eV, with O i bridging a Si-Si bond immediately adjacent to Cu, which itself is at a slightly perturbed substitutional site. Again, no covalent Cu-O bonding occurs. Finally, Cui interacts with the self-interstitial by pushing it and one host atom away from a perfect substitutional site and moving itself toward it, at a gain of 1.6 eV.

Original languageEnglish
Article number035210
Pages (from-to)352101-352107
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number3
StatePublished - Jul 2003


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