| 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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Singh, Deobrat
KTH Royal Institute of Technology
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2022First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayercitations
- 2022Stability of and conduction in single-walled Si2BN nanotubescitations
- 2022Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applicationscitations
- 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
- 2021Asymmetry-Induced Redistribution in Sn(IV)–Ti(IV) Hetero-Bimetallic Alkoxide Precursors and Its Impact on Thin-Film Deposition by Metal–Organic Chemical Vapor Depositioncitations
- 2021Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayercitations
- 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
- 2019The influence of edge structure on the optoelectronic properties of Si2BN quantum dotcitations
- 2019The influence of edge structure on the optoelectronic properties of Si2BN quantum dotcitations
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.