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Published online by Cambridge University Press: 01 February 2011
Existing growth mechanisms of hydrogenated amorphous silicon (a-Si:H) and micro-crystalline silicon assume that the growth species SiH3 can diffuse over the hydrogen-saturated Si surface. However, recent calculations suggest that this could not happen. Local density formalism pseudopotential calculations have been carried out of binding of SiH3 to hydrogen terminated (111)Si surfaces. The bound site is not the three-centre Si-H-Si bridging site previously assumed. It has a direct Si-Si bond between the SiH3 and the surface Si, and the surface hydrogen is displaced to a bond centre of a surface Si-Si bond. A bound site confirms conventional models of growth of a-Si:H and microcrystalline Si, in which a mobile growth species creates smooth surfaces.