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Atomistic modeling of interfaces in III–V semiconductor superlattices

Semiconductor heterostructures are well characterized experimentally and provide a solid basis for electronic and optoelectronic devices ranging from single interface to complex superlattice structures. Yet, structural and electronic models commonly describe the material properties in a continuum approach, which neglects the crystalline structure, as well as potential local variations of the composition and resulting strain. Empirical interaction potentials provide an efficient way to model chemical bonds and therefore allow a structural description of multi‐layer structures. This work provides a detailed introduction on methods to minimize the total energy of semiconductor heterostructures at an atomistic level. We present an algorithm to minimize the total energy and generate optimized interface configurations. The relaxed structures are then evaluated with respect to interfacial strain, where different strain calculation methods are evaluated and compared with experimental data.