Structural and vibrational properties of {N,N} pairs and {N,H} complexes in Si

J. L. McAfee, He Ren, S. K. Estreicher

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9 Scopus citations


First-principles molecular-dynamics simulations are used to predict the structures and binding energies of interstitial nitrogen Ni, substitutional nitrogen Ns, the Ni-self-interstitial complex, the {Ni,Ni}, {Ni,Ns} = {N2,V}, and {Ns,Ns} = {N2,V 2} pairs (V is the vacancy). The interactions of N with H in Si are studied and the properties of several {N,H} complexes are predicted. The dynamical matrices yield many new local and pseudolocal vibrational modes associated with the impurities and their Si nearest neighbors. The unidentified {N,H}-related infrared absorption line reported by Pajot et al. is assigned to the {Ns,H} complex.

Original languageEnglish
Article number165206
Pages (from-to)165206-1-165206-10
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
StatePublished - Apr 2004


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