A theoretical analysis was presented which was based upon continuum elasticity theory and atomistic simulations of the interfacial stability with respect to misfit dislocation formation, strain fields and film surface morphology during layer-by-layer semiconductor hetero-epitaxy. Calculations were made of the strain in coherently strained films, the energetics of transition from a coherent to a semi-coherent interface consisting of misfit dislocation arrays or networks, the structure of the corresponding semi-coherent interfaces, the strain fields that were associated with various equilibrium states of strain, and the morphological characteristics of film surfaces in InAs/GaAs(110) and InAs/GaAs(111)A. The thickness of the epitaxial film was used as the dynamic variable in the analysis. Critical film thicknesses were computed for transitions from one equilibrium state of strain to another. An analysis was presented for the more general case of hetero-epitaxy on a finite-thickness compliant substrate, while the common case of epitaxy on an infinitely thick substrate was derived as an asymptotic limit of the general result. Continuum elasticity theory was found to describe the atomistic simulation results very well, even with respect to the monolayer thickness limit.

Theoretical Study of the Energetics, Strain Fields, and Semicoherent Interface Structures in Layer-by-Layer Semiconductor Heteroepitaxy. L.A.Zepeda-Ruiz, D.Maroudas, W.H.Weinberg: Journal of Applied Physics, 1999, 85[7], 3677-95