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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 similar to 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. [S0163-1829(99)05624-6].
Author(s): Hourahine B, Jones R, Oberg S, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
Print publication date: 01/06/1999
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
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