Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
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arXiv
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| Autori principali: | , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866910029498548224 |
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| author | Chandrasekharan, Sreejith Pallikkara Apergi, Sofia Wei, Chen Panciera, Federico Travers, Laurent Patriarche, Gilles Harmand, Jean-Christophe Pedesseau, Laurent Cornet, Charles |
| author_facet | Chandrasekharan, Sreejith Pallikkara Apergi, Sofia Wei, Chen Panciera, Federico Travers, Laurent Patriarche, Gilles Harmand, Jean-Christophe Pedesseau, Laurent Cornet, Charles |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_08766 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments Chandrasekharan, Sreejith Pallikkara Apergi, Sofia Wei, Chen Panciera, Federico Travers, Laurent Patriarche, Gilles Harmand, Jean-Christophe Pedesseau, Laurent Cornet, Charles Materials Science Applied Physics Chemical Physics Computational Physics 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. |
| title | Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments |
| topic | Materials Science Applied Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2506.08766 |