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Vibrational contributions to intrinsic friction in charged transition metal dichalcogenides

Vibrational contributions to intrinsic friction in charged transition metal dichalcogenides
Vibrational contributions to intrinsic friction in charged transition metal dichalcogenides
Vibrational contributions to intrinsic friction in layered transition metal dichalcogenides (TMD) have been studied at different charge content. We find that any deviation from charge neutrality produces complex rearrangements of atomic positions and electronic distribution, and consequent phase transitions. Upon charge injection, cell volume expansion is observed, due to charge accumulation along an axis orthogonal to the layer planes. Such accumulation is accounted by the d3z2-r2 orbital of the transition metal and it is regulated by the Pt2g,eg orbital polarization. The latter, in turn, determines the frequency of the phonon modes related to the intrisic friction through non-trivial electro-vibrational coupling. The bond covalency and atom pair cophonicity can be exploited as a knob to control such coupling, ruling subtle charge flows through atomic orbitals hence determining vibrational frequencies at specific charge content. The results can be exploited to finely tune vibrational contributions to intrinsic friction in TMD structures, in order to facilitate assembly and operation of nanoelectromechanical systems and, ultimately, to govern electronic charge distribution in TMD-based devices for applications beyond nanoscale tribology.
transition metal dichalcogenides, Friction
2040-3364
11488-11497
Cammarata, Antonio
d9f02172-7364-4d80-a32b-03d2d7970257
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Cammarata, Antonio
d9f02172-7364-4d80-a32b-03d2d7970257
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2

Cammarata, Antonio and Polcar, Tomas (2017) Vibrational contributions to intrinsic friction in charged transition metal dichalcogenides. Nanoscale, 9 (32), 11488-11497. (doi:10.1039/C7NR04034B).

Record type: Article

Abstract

Vibrational contributions to intrinsic friction in layered transition metal dichalcogenides (TMD) have been studied at different charge content. We find that any deviation from charge neutrality produces complex rearrangements of atomic positions and electronic distribution, and consequent phase transitions. Upon charge injection, cell volume expansion is observed, due to charge accumulation along an axis orthogonal to the layer planes. Such accumulation is accounted by the d3z2-r2 orbital of the transition metal and it is regulated by the Pt2g,eg orbital polarization. The latter, in turn, determines the frequency of the phonon modes related to the intrisic friction through non-trivial electro-vibrational coupling. The bond covalency and atom pair cophonicity can be exploited as a knob to control such coupling, ruling subtle charge flows through atomic orbitals hence determining vibrational frequencies at specific charge content. The results can be exploited to finely tune vibrational contributions to intrinsic friction in TMD structures, in order to facilitate assembly and operation of nanoelectromechanical systems and, ultimately, to govern electronic charge distribution in TMD-based devices for applications beyond nanoscale tribology.

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Accepted/In Press date: 7 July 2017
e-pub ahead of print date: 13 July 2017
Published date: 2017
Keywords: transition metal dichalcogenides, Friction

Identifiers

Local EPrints ID: 412542
URI: http://eprints.soton.ac.uk/id/eprint/412542
ISSN: 2040-3364
PURE UUID: 1da3f04d-d801-4577-89ba-f2cd990867d4
ORCID for Tomas Polcar: ORCID iD orcid.org/0000-0002-0863-6287

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Date deposited: 20 Jul 2017 16:30
Last modified: 17 Dec 2019 06:01

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