Lattice and Hydrogen Dynamics in Hydrogenated Amorphous Silicon: First-Principles Molecular Dynamics versus Experiment

摘要

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.