Molecular dynamics simulation of the role of hydrogenated Si clusters for fast rate mesoplasma epitaxy

Abstract

The formation dynamics of nano-sized hydrogenated Si (Si : H) clusters and their interaction with the Si(1 0 0) substrate have been investigated with molecular dynamics simulation using the Tersoff potential. Several nm-sized clusters comprising H atoms are obtained during rapid cooling of atomic Si and H vapour mixtures. Upon surface impingement, the Si : H clusters display higher degrees of deformation and atomic self-ordering than the Si clusters formed with no H atom incorporation. This is due to the movement of the high potential H atoms toward the cluster surface during deformation, not to the local heat generation by the atomic H recombination within the cluster.