Atomistic simulation study of the interactions of SiH3 radicals with silicon surfaces

摘要: SiH3 radicals created by electron impact dissociation of SiH4 in reactive gas discharges are widely believed to be the dominant precursor for plasma deposition amorphous and nanocrystalline silicon thin films. In this article, we present a systematic computational analysis interactions with variety crystalline surfaces through atomistic simulations. The hydrogen coverage surface and, hence, availability dangling bonds has strongest influence on radical–surface reaction mechanisms corresponding probabilities. radical reacts unit probability pristine Si(001)-(2×1) which one bond per Si atom; upon reaction, atom forms strong Si–Si either or two atoms. On H-terminated surface, is much less reactive; was reflected back into phase all but 16 simulations of...