Kinetic Monte Carlo simulations of C diffusion on image β-SiC(111) based on ab initio calculations Original Research Article

We performed ab initio calculations to identify and characterize the stationary points of the potential energy surface experienced by a C adatom deposited on the image β-SiC(111) surface. A kinetic Monte Carlo simulation relying on the ab initio calculated parameters allowed us to follow C diffusion at realistic temperature and time scales. We found that the C diffusion occurs mostly around the Si adatoms characteristic of the image reconstruction.