The hetero-epitaxy of ZnSe on As-rich GaAs (001) surfaces was investigated by means of Monte Carlo growth simulations, using the atomistic model. This involved interatomic bonding energies and took account of surface-atom dimerization, as well as electron transfer between surface dangling bonds, donor bonds (such as Ga-Se) and acceptor bonds (such as Zn-As). It was shown that, due to the heterovalency between ZnSe and GaAs, antisites and vacant defect structures were produced at the interface. These defects were suppressed when Zn atoms were supplied first to the GaAs surface. When Se atoms were supplied first to the substrate, Se adsorption promoted As evaporation and a marked surface roughening occurred. The results were in qualitative agreement with experimental observations.

Monte Carlo Simulation of Defect Formation in ZnSe/GaAs Heterovalent Epitaxy. T.Nakayama, K.Sano: Journal of Crystal Growth, 2001, 227-228, 665-70