<i>Ab initio</i> modeling of morphology with experimental comparison in a nanoscale heterostructure

Here, we propose a comprehensive first-principles atomistic approach to predict the Wulff-Kaischew equilibrium shape of crystals heterogeneously integrated on a dissimilar material. This method uses both reconstructed surface and interface absolute energies, as determined by density functional theory, to infer the morphology and wetting properties of Volmer-Weber islands over the whole range of accessible chemical potentials. The predicted equilibrium shapes of GaP crystals heterogeneously grown on Si are found to be in good agreement with experimental observations performed by transmission electron microscopy. This method provides a tool for optimization of heterostructured, multifunctional, and smart materials and devices.