Effect of noninteracting intercalants on layer exfoliation in transition-metal dichalcogenides
Effect of noninteracting intercalants on layer exfoliation in transition-metal dichalcogenides
The control of friction at the atomic scale is fundamental to optimize the exfoliation of layered materials. To this aim, we report a density-functional investigation of how intercalated molecules affect the nanoscale friction of van der Waals transition-metal dichalcogenides. We find that the molecule does not interact with the electronic density of the layers directly; nonetheless it determines the features of the valence band of the system. In particular, the valence-band width appears to be a promising parameter to correlate the electronic properties with the nanofrictional response; it then constitutes a guide for the automatic search of intercalation molecules suitable for layer exfoliation. The present outcomes also constitute a theoretical tool for future investigations of the effect that intercalated species have on the nanoscale friction in layered materials.
Missaoui, Jamil
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Cammarata, Antonio
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Belviso, Florian
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Polcar, Tomas
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Missaoui, Jamil
5f8f2508-5ae2-435b-b1bd-5cd2f3eccba2
Cammarata, Antonio
d9f02172-7364-4d80-a32b-03d2d7970257
Belviso, Florian
78e90cb1-13e2-4539-9713-a31d91164666
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Missaoui, Jamil, Cammarata, Antonio, Belviso, Florian and Polcar, Tomas
(2021)
Effect of noninteracting intercalants on layer exfoliation in transition-metal dichalcogenides.
Physical Review Applied, 15 (6), [064041].
(doi:10.1103/PhysRevApplied.15.064041).
Abstract
The control of friction at the atomic scale is fundamental to optimize the exfoliation of layered materials. To this aim, we report a density-functional investigation of how intercalated molecules affect the nanoscale friction of van der Waals transition-metal dichalcogenides. We find that the molecule does not interact with the electronic density of the layers directly; nonetheless it determines the features of the valence band of the system. In particular, the valence-band width appears to be a promising parameter to correlate the electronic properties with the nanofrictional response; it then constitutes a guide for the automatic search of intercalation molecules suitable for layer exfoliation. The present outcomes also constitute a theoretical tool for future investigations of the effect that intercalated species have on the nanoscale friction in layered materials.
Text
PhysRevApplied.15.064041
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Accepted/In Press date: 21 May 2021
e-pub ahead of print date: 16 June 2021
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Funding Information:
This work was done with the support of the Grant Agency of the Czech Technical University in Prague (Grant No. SGS19/175/OHK3/3T/13), the Czech Science Foundation (Project No. 17-24164Y), the project “Centre of Advanced Applied Sciences” (Grant No. CZ.02.1.01/0.0/0.0/16_019/0000778), and the project “SOLUTION,” which has received funding from the European Union’s Horizon 2020 research and innovation program under Grant Agreement No. 721642. This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ (ID:90140).
Identifiers
Local EPrints ID: 485400
URI: http://eprints.soton.ac.uk/id/eprint/485400
ISSN: 2331-7019
PURE UUID: 66e6cd2f-566d-4f3c-9e47-34d1f260defe
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Date deposited: 05 Dec 2023 18:01
Last modified: 18 Mar 2024 03:19
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Author:
Jamil Missaoui
Author:
Antonio Cammarata
Author:
Florian Belviso
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