Multiscale analysis of interfacial stability and misfit dislocation formation in layer-by-layer semiconductor heteroepitaxy

A theoretical analysis based on continuum elasticity theory and atomistic simulations is presented of the interfacial stability with respect to misfit dislocation formation, the strain fields, and the film surface morphology during layer-by-layer semiconductor heteroepitaxy. The energetics of the transition from a coherent to a semicoherent interface consisting of a misfit dislocation network, the structure of this semicoherent interface, the resulting strain fields and the morphological charactecistics of the epitaxial film surfaces are calculated for InAs/GaAs(111)A. Continuum elasticity is found to describe the atomistic simulation results very well. Our theoretical results are discussed in the context of recent experimental data.