| 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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Krasheninnikov, Arkady
Helmholtz-Zentrum Dresden-Rossendorf
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2023Roadmap for focused ion beam technologiescitations
- 2023Phase transformations in single-layer MoTe<sub>2</sub> stimulated by electron irradiation and annealingcitations
- 2021Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculationscitations
- 2020Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2citations
- 2016Mechanical properties and current-carrying capacity of Al reinforced with graphene/BN nanoribbons: a computational studycitations
- 2016Nanostructured BN-Mg composites: features of interface bonding and mechanical propertiescitations
- 2015Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculationscitations
- 2008Ion irradiation of carbon nanotubes encapsulating cobalt crystalscitations
- 2006Swift chemical sputtering of covalently bonded materialscitations
- 2006Energetics, structure, and long-range interaction of vacancy-type defects in carbon nanotubescitations
Places of action
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article
Line and rotational defects in boron-nitrene: Structure, energetics, and dependence on mechanical strain from first-principles calculations
Abstract
A new class of point defects was recently discovered in sheets of non-stoichiometric transition metal dichalcogenides, two-dimensional (2D) materials with a trigonal prismatic lattice. Using ab initio calculations, we study the morphology and energetics of such defects, which involve 60° rotations of covalent bonds, in another 2D material with the same symmetry—hexagonal BN monolayer. We further investigate transformations of isolated vacancies into rotational defects and vacancy lines and demonstrate that agglomeration of vacancies is energetically favorable, but lines are preferable over rotational defects in the case of B-vacancies, while these defects have similar energies in N-deficient sheets. Finally, we study effects of mechanical strain on defect energetics. Our results provide microscopic insights into the thermodynamics of defects and point towards new routes to the engineering of the properties of boron-nitrene by introduction of defects and strain.