Structural and vibrational properties of Cs and {C s,H,H} complexes in Si

J. L. McAfee, S. K. Estreicher

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12 Scopus citations


Carbon is a common substitutional impurity in Si. It traps hydrogen, and several {C,H} and {C,H,H} complexes have been observed by electrical and optical techniques. In this paper, we report (preliminary) first-principles molecular-dynamics studies of the structures and energetics of substitutional carbon (Cs) and two {Cs,H,H} complexes. Complete vibrational spectra are obtained from linear response theory. The relative stability of the two {Cs,H,H} complexes is calculated as a function of temperature.

Original languageEnglish
Pages (from-to)637-640
Number of pages4
JournalPhysica B: Condensed Matter
StatePublished - Dec 31 2003
EventProceedings of the 22nd International Conference on Defects in (ICDS-22) - Aarhus, Denmark
Duration: Jul 28 2003Aug 1 2003


  • Carbon
  • Hydrogen
  • Silicon


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