Ab initio study for adsorption behavior on AlN(0001) surface with steps and kinks during metal-organic vapor-phase epitaxy

Abstract

We present our systematic theoretical study by performing ab initio calculations to clarify the behavior of adsorption for constituent atoms such as Al and N on a vicinal AlN(0001) surface with step edges and kinks during metal-organic vapor-phase epitaxy (MOVPE). The calculations reveal that the surface reconstruction affects the adsorption of Al and N adatoms near the kinks and step edges. Furthermore, we find the incorporation of an Al adatom at the kink and that of N adatoms not only at the kink but also in the terrace regions. The calculated results give some insights for an atomic-scale understanding of the step-flow growth during the MOVPE growth of AlN.