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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Miglio, L.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2021Thermodynamic driving force in the formation of hexagonal-diamond Si and Ge nanowirescitations
- 2021Nature and Shape of Stacking Faults in 3C-SiC by Molecular Dynamics Simulationscitations
- 2021Extended defects in 3C-SiC: Stacking faults, threading partial dislocations, and inverted domain boundariescitations
- 2021Growth of thick [1 1 1]-oriented 3C-SiC films on T-shaped Si micropillarscitations
- 2021Unveiling Planar Defects in Hexagonal Group IV Materialscitations
- 2019Crystal free energy of SiC polytypes and stacking faults formation energy from DFT-based lattice-dynamics approach
- 2019Template effect of the nanowire core on the growth of hexagonal Si/Ge shell:a first principles modeling
- 2019Multiple stacking fault formation via the evolution of related dislocations by molecular dynamics simulations
- 2019From the crystal free energy of SiC polytypes to the stacking faults formation energy: a DFT-based lattice-dynamics approach.
- 2014Three-dimensional epitaxial Si 1-x Ge x , Ge and SiC crystals on deeply patterned Si substratescitations
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article
Thermodynamic driving force in the formation of hexagonal-diamond Si and Ge nanowires
Abstract
The metastable hexagonal-diamond phase of Si and Ge (and of SiGe alloys) displays superior optical properties with respect to the cubic-diamond one. Based on first-principle calculations we show that the surface energy of the typical facets exposed in Si and Ge nanowires is lower in the hexagonal-diamond phase than in the cubic one. By exploiting a synergic approach based also on a recent state-of-the-art interatomic potential and on a simple geometrical model, we investigate the relative stability of nanowires in the two phases up to few tens of nm in radius, highlighting the surface-related driving force and discussing its relevance in recent experiments. <P />We also explore the stability of Si and Ge core-shell nanowires with hexagonal cores (made of GaP for Si nanowires, of GaAs for Ge nanowires). In this case, the stability of the hexagonal shell over the cubic one is also favored by the energy cost associated with the interface linking the two phases. Interestingly, our calculations indicate a critical radius of the hexagonal shell much lower than the one reported in recent experiments, indicating the presence of a large kinetic barrier allowing for the enlargement of the wire in a metastable phase....