Publication: Temperature dependent vibrational spectra and bond dynamics in hydrogenated amorphous silicon

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Title	Temperature dependent vibrational spectra and bond dynamics in hydrogenated amorphous silicon
Authors/Editors*	I. M. Kupchak, F. Gaspari, A.I. Shkrebtii, and J. Perz
Where published*	Journal Applied Physics, submitted
How published*	Journal
Year*	2008
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Abstract	We present the results of extensive modeling of hydrogenated amorphous silicon (a-Si:H) by combined ab-initio Molecular Dynamics, improved signal processing technique and computer visualization, focusing on vibrational properties of a-Si:H. By comparing the theoretical and experimental vibrational spectra we relate the hydrogen and silicon dynamics to the structural stability, bonding geometry and diffusion in the a-Si:H material. Microscopic characteristics that cannot be obtained by other techniques, namely hydrogen migration and bond switching, silicon dangling bond passivation have been extracted from the atomic dynamics. We also demonstrated that this method offers the possibility of accessing other important a-Si:H macroscopic characteristics and its stability in general. The approach developed can be used as well to model all the aspects of a-Si:H dynamics, including the detrimental Staebler-Wronski effect.