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 methods. After identifying the metastable binding locations, calculations were made of the energy barriers which the adatom had to overcome when jumping between 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. Kinetic simulation at realistic temperatures and time-scales revealed that C diffusion occurred mostly around the Si adatoms forming the √3 x √3 reconstruction. A reduced adatom mobility could favor the formation of a high density of nuclei and promote layer-by-layer growth.

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