Binding and surface diffusion of SiH[sub 3] radicals and the roughness of hydrogenated amorphous silicon

Dewarrat, R.; Robertson, J.
February 2003
Applied Physics Letters;2/10/2003, Vol. 82 Issue 6, p883
Academic Journal
Local density formalism pseudopotential calculations find that the growth radical SiH[sub 3] binds to the hydrogen-terminated (111)Si surface. The bound site is not the three-center Si-H-Si bridging site previously assumed. It has a direct Si-Si bond between the SiH[sub 3] and the surface Si, and the terminal hydrogen is displaced to a bond center of a lateral surface Si-Si bond. This site is more stable as the unpaired electron can delocalize over more Si-Si bonds. A bound site validates the standard model of the growth of hydrogenated amorphous silicon (a-Si:H) and microcrystalline Si, in which a mobile growth species allows surface diffusion and creates smooth surfaces.


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