| People | Locations | Statistics |
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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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Khossossi, Nabil
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2023New insights into hydrogen trapping and embrittlement in high strength aluminum alloyscitations
- 2023Computational insights into the superior efficiency of Cs2AgGa(Cl,Br)6 double halide perovskite solar cellscitations
- 2022Stability of and conduction in single-walled Si2BN nanotubescitations
- 2022Promise and reality of organic electrodes from materials design and charge storage perspectivecitations
- 2022Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applicationscitations
- 20222D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applicationscitations
- 2021Cs2InGaX6 (X=Cl, Br, or I)citations
- 2021Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteriescitations
- 2020Carbides-anti-perovskites Mn3(Sn, Zn)Ccitations
- 2020Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteriescitations
- 2020Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li-S Batteriescitations
Places of action
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article
Stability of and conduction in single-walled Si2BN nanotubes
Abstract
We explore the possibility and potential benefit of rolling a Si2BN sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability and the impact on the nature of chemical bonding and conduction. The structure is similar to carbon NTs and hexagonal boron-nitride (hBN) NTs and we consider both armchair and zigzag Si2BN configurations with varying diameters. The stability of these Si2BN NTs is confirmed by first-principles molecular dynamics calculations, by exothermal formation, an absence of imaginary modes in the phonon spectra. Also, we find the nature of conduction varies from semiconducting over semimetallic to metallic, reflecting differences in armchair/zigzag-type structures, curvature effects, and the effect of quantum confinement. We present a detailed characterization of how these properties lead to differences in both the bonding nature and electronic structures.