Lookup NU author(s): Professor Patrick Briddon
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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.
Author(s): Hourahine B, Jones R, Oberg S, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B - Condensed Matter and Materials Physics
Print publication date: 01/01/1999
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: The American Physical Society
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