Self-interstitial–hydrogen complexes in silicon

B. Hourahine, R. Jones, S. Öberg, P. R. Briddon
1999 Physical Review B (Condensed Matter)  
The vibrational properties of interstitial silane (SiH 4 ) i and silyl (SiH 3 ) i molecules in crystalline silicon are calculated using a first-principle, cluster based, spin-polarised local-density method. The Si-H stretch modes are found to be red-shifted 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
more » ... due to these interstitial molecules. 61.72.Bb,61.72.Ji,63.20.Pw Typeset using REVT E X 1
doi:10.1103/physrevb.59.15729 fatcat:zdxzpmlgmrhxbppwydqbd444ge