Electro-vibrational coupling effects on "intrinsic friction" in transition metal dichalcogenides

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F15%3A00234958" target="_blank" >RIV/68407700:21230/15:00234958 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c5ra24837j" target="_blank" >http://dx.doi.org/10.1039/c5ra24837j</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c5ra24837j" target="_blank" >10.1039/c5ra24837j</a>

Result language

angličtina

Original language name

Electro-vibrational coupling effects on "intrinsic friction" in transition metal dichalcogenides

Original language description

We propose a protocol to disentangle the electro-vibrational structural coupling contributing to the intrinsic tribologic properties of layered MX2 transition metal dichalcogenides (M = Mo, W; X = S, Se, Te) under load. We employ ab initio techniques tomodel how changing the interlayer distance affects the electronic distribution and the vibrational properties of the system. We analyze the electro-vibrational coupling features by combining orbital polarization and mode Gruneisen parameters analyses with the recently developed bond covalency descriptor and the lattice dynamic metric named cophonicity. We find that intralayer charge distribution depends on the interlayer distance, determining, in turn, a shift of specific vibrational frequencies. We finally suggest a route to control the frequency shift, thus the bulk response to the load, in transition metal dichalcogenides through a proper selection of the atomic type.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

JK - Corrosion and material surfaces

OECD FORD branch

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Project

<a href="/en/project/EE2.3.30.0034" target="_blank" >EE2.3.30.0034: Support of inter-sectoral mobility and quality enhancement of research teams at Czech Technical University in Prague</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2015

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

RSC Advances

ISSN

2046-2069

e-ISSN

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Volume of the periodical

5

Issue of the periodical within the volume

129

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

106809-106818

UT code for WoS article

000367274300057

EID of the result in the Scopus database

2-s2.0-84952643150