Publication: Lattice and hydrogen dynamics in hydrogenated amorphous Silicon: first-principles molecular dynamics versus experiment

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Title	Lattice and hydrogen dynamics in hydrogenated amorphous Silicon: first-principles molecular dynamics versus experiment
Authors/Editors*	A.I. Shkrebtii, I.M. Kupchak, and F. Gaspari
Where published*	Proceedings of International Conference on the Physics of Semiconductors - ICPS 2008, Rio de Janeiro, Brazil, Jul 27 - Aug 1, 2008
How published*	Proceedings
Year*	2008
Volume
Number
Pages	41
Publisher	AIP, 2010
Keywords	Molecular Dynamics, Hydrogenated Amorphous Silicon, Vibrational Spectroscopy, Hydrogen Bonding
Link	http://link.aip.org/link/?APC/1199/61/1
Abstract	We present the results of extensive ab-initio Molecular Dynamics (AIMD) simulation of the structural, electronic and vibrational properties of hydrogenated amorphous silicon (a-Si:H) in a wide range of hydrogen concentration and preparation conditions. We focus mainly on vibrational spectra as important and unique signatures of a variety of a-Si:H properties. A comparison with experiment allowed us to correlate processes at microscopic atomic level, such as vibrations, chemical bonding and diffusion with macroscopic properties of the amorphous material.