Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments

TL;DR

This paper introduces a first-principles atomistic method to accurately predict the equilibrium shapes of hetero-integrated crystals, validated against experiments, aiding the design of advanced heterostructured materials.

Contribution

It presents a novel ab initio approach combining surface and interface energies to predict crystal morphology in heterostructures, validated with experimental data.

Findings

Predicted crystal shapes match experimental TEM observations.

Method accurately captures wetting and morphology of hetero-integrated crystals.

Provides a tool for optimizing heterostructured material design.

Abstract

Here, we propose a comprehensive first-principle 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 agreements with experimental observations performed by Transmission Electron Microscopy. Such method provides a tool for optimization of hetero-structured, multifunctional and smart materials and devices.