Phys. Rev. B 59, 15729–15732 (1999)Self-interstitial–hydrogen complexes in siliconReceived 11 February 1999; published in the issue dated 15 June 1999 The vibrational properties of interstitial silane (SiH4)i and silyl (SiH3)i molecules in crystalline silicon are calculated using a first-principle, cluster-based, spin-polarized local-density method. The Si-H stretch modes are found to be redshifted by ∼300 cm-1 from those of the isolated molecule, which lie around 2200 cm-1. These results refute recent suggestions that modes observed around 2200 cm-1, and previously assigned to hydrogenated vacancy defects, are due to these interstitial molecules. © 1999 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.59.15729
DOI:
10.1103/PhysRevB.59.15729
PACS:
61.72.Bb, 61.72.Ji, 63.20.Pw
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