Surfactant mediated heteroepitaxy versus homoepitaxy: kinetics for group-IV adatoms on As-passivated Si(111) and Ge(111)

Using ab initio calculations we have determined the paths and activation energies for diffusion of group-IV atoms (Si, Ge, and Sn) on top of the As layer on As-passivated Si(111), and for exchange with an As atom. The kinetics of Si, Ge, and Sn adatoms is substantially different: Si adatoms are readily incorporated under the As layer. Ge adatoms diffuse far on top of the As layer and can reach existing steps. We show for the first time that the ratio between diffusion and exchange barriers depends strongly on the strain of the growing Ge film. Sn atoms remain on top of the As layer.