An investigation was made of the kinetic behavior of a single C adatom on the √3 x √3 β-SiC(111) surface by means of combined ab initio and kinetic Monte Carlo simulations. After identifying the metastable binding locations, calculations were made of the energy barriers the adatom must overcome when jumping among them. The presence of the √3 x √3 reconstruction created considerable differences among the diffusion mechanisms that could be thermally activated. This had important implications for C mobility on the surface, and therefore for SiC growth. Kinetic simulations at realistic temperatures and time-scales revealed that C diffusion occurred mostly around the Si adatoms that formed the √3 x √3 reconstruction. A reduced adatom mobility, as observed in many studies of surfactant-mediated growth, could favor the formation of a high density of nuclei, and thus promote layer-by-layer growth. As a further result of kinetic simulations, the adatom diffusion coefficient was obtained.

Combined ab initio and Kinetic Monte Carlo Simulations of C Diffusion on the √3 x √3 β-SiC(111) Surface. M.C.Righi, C.A.Pignedoli, R.Di Felice, C.M.Bertoni, A.Catellani: Physical Review B, 2005, 71[7], 075303 (7pp)