Peer-reviewedCC BY-NC 4.0Physical Review Materials
Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure
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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BibTeX
@article{chandrasekharan2026initio,
title = {{Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure}},
author = {Sreejith Pallikkara Chandrasekharan and Sofia Apergi and Chen Wei and Federico Panciera and Laurent Travers and Gilles Patriarche and J.-C. Harmand and Laurent Pedesseau and Charles Cornet},
journal = {Physical Review Materials},
year = {2026},
month = oct,
doi = {10.1103/5k42-345z},
eprint = {2506.08766},
archivePrefix = {arXiv},
url = {https://hal.science/hal-05587910v1},
note = {CC BY-NC 4.0},
}
RIS
TY - JOUR
TI - Ab initio modeling of morphology with experimental comparison in a nanoscale heterostructure
AU - Sreejith Pallikkara Chandrasekharan
AU - Sofia Apergi
AU - Chen Wei
AU - Federico Panciera
AU - Laurent Travers
AU - Gilles Patriarche
AU - J.-C. Harmand
AU - Laurent Pedesseau
AU - Charles Cornet
PY - 2026
DA - 2026/10/08
JO - Physical Review Materials
DO - 10.1103/5k42-345z
UR - https://hal.science/hal-05587910v1
AB - 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.
SN - 2475-9953
ER -