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We have studied diffusion pathways of a silyl radical adsorbed on thehydrogenated Si (100)-(2x1) surface by density-functional theory. The processis of interest for the growth of crystalline silicon by plasma-enhancedchemical vapor deposition. Preliminary searches for migration mechanisms havebeen performed using metadynamics simulations. Local minima and transitionstates have been further refined by using the nudged-elastic-band method.Barriers for diffusion from plausible adsorption sites as low as 0.2 eV havebeen found, but trap states have also been spotted, leading to a more stableconfiguration, with escape barriers of 0.7 eV. Diffusion among weakly boundphysisorbed states is also possible with very low activation barriers (<50meV). However, desorption mechanisms (either as SiH3 or as SiH4) fromphysisorbed or more strongly bound adsorption configurations turn out to haveactivation energies similar to diffusion barriers. Kinetic Monte Carlosimulations based on ab initio activation energies show that the silyl radicaldiffuses at most by a few lattice spacing before desorbing at temperatures inthe range 300-1000 K.

Diffusion and desorption of SiH3 on hydrogenated H:Si(100)-(2x1) from first principles