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Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure

Sreejith Pallikkara Chandrasekharan1, Sofia Apergi1, Chen Wei2, Federico Panciera2, Laurent Travers2, Gilles Patriarche2, Jean-Christophe Harmand2, Laurent Pedesseau1,*, and Charles Cornet1,†

  • *Contact author: laurent.pedesseau@insa-rennes.fr
  • †Contact author: charles.cornet@insa-rennes.fr
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Phys. Rev. Materials 10, L030401 – Published 9 March, 2026

DOI: https://doi.org/10.1103/5k42-345z

Abstract

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.

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Phys. Rev. Materials 10, L030401– Published 9 March, 2026
  • Received 4 September 2024
  • Accepted 20 February 2026
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