A mathematical model was described for elucidating the strain energy distribution in the atomic arrangement resulting from a periodic pure edge, 90° interfacial misfit dislocation arrays in highly mismatched III–V semiconductors. Using molecular mechanics methods, strain energy at the atomic level was calculated by considering the stretch and bend of each bond in the system under consideration. Three highly mismatched systems InAs/GaAs (Δao/ao ≈ 7.2%), GaSb/GaAs (Δao/ao ≈ 7.8%) and AlSb/Si (Δao/ao ≈ 13%) were considered. This model showed that interfacial misfit dislocation array formation was driven by strain energy minimization, and demonstrated that the periodicity of the misfit array that was in good agreement with experimental data using cross-sectional high-resolution transmission electron micrograph images and with other theoretical values.

Atomistic Modeling of Strain Distribution in Self-Assembled Interfacial Misfit Dislocation (IMF) Arrays in Highly Mismatched III–V Semiconductor Materials. A.Jallipalli, G.Balakrishnan, S.H.Huang, A.Khoshakhlagh, L.R.Dawson, D.L.Huffaker: Journal of Crystal Growth, 2007, 303[2], 449-55