Frustrated van der Waals heterostructures
Geometrical frustration results from the packing of constituents in a lattice, where the constituents have conflicting forces. The phenomenon is known in glass materials, and this work expands the concept of geometrical frustration into the realm of van der Waals two-dimensional materials. Using den...
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| Vydáno v: | Nanoscale Ročník 16; číslo 44; s. 20484 |
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| Hlavní autor: | |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
England
13.11.2024
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| ISSN: | 2040-3372, 2040-3372 |
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| Shrnutí: | Geometrical frustration results from the packing of constituents in a lattice, where the constituents have conflicting forces. The phenomenon is known in glass materials, and this work expands the concept of geometrical frustration into the realm of van der Waals two-dimensional materials. Using density functional theory with the r
SCAN + rVV10 exchange-correlation potential, we find a number of two-dimensional heterostructures with alternating strains, where one layer is strained and the adjacent layer is compressed. We adopted three structural stability criteria to find synthesisable candidate materials: phonon dispersion of the individual layers, comparing the thermodynamic stability of this class of materials, frustrated van der Waals heterostructures, with the non-frustrated counterparts, and
molecular dynamics simulations. These criteria were applied to 7 frustrated van der Waals heterostructures, identifying one material that is potentially stable. We discuss possible fabrication pathways for creating this class of materials. |
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| Bibliografie: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ISSN: | 2040-3372 2040-3372 |
| DOI: | 10.1039/d4nr03416c |