Phonon-mediated stabilization and softening of 2D transition metal carbides: case studies of Ti2CO2 and Mo2CO2

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F18%3A10240013" target="_blank" >RIV/61989100:27640/18:10240013 - isvavai.cz</a>

Alternative codes found

RIV/61989100:27740/18:10240013

Result on the web

<a href="https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp00752g#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp00752g#!divAbstract</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8cp00752g" target="_blank" >10.1039/c8cp00752g</a>

Result language

angličtina

Original language name

Phonon-mediated stabilization and softening of 2D transition metal carbides: case studies of Ti2CO2 and Mo2CO2

Original language description

Two-dimensional transition metal carbides (MXenes) exhibit excellent thermodynamic stability, mechanical strength and flexibility, which make them promising candidates in flexible devices and reinforcements in nanocomposites. However, the dynamic stability may intrinsically determine the preferred adsorption sites of functional groups in MXenes and lead to premature failure under finite strain before approaching the elastic limits. It is found interestingly that different adsorption sites of the functional groups correspond to the different phonon stabilities and adsorption energies of MXenes, which can be attributed to different hybridization characteristics between the metal-d and O-p(z) states and delocalized electron behaviors around the metal atoms. Although both Ti2CO2 and Mo2CO2 possess high ideal strengths and superior flexibility, the premature phonon instabilities appear unexpectedly in distinct manners before approaching their elastic limits. An in-depth exploration of the soft modes and deformed electronic structures reveals that a continuously decreasing gap-opening at the point in Ti2CO2 increases after in-plane phonon instability due to the pseudo Jahn-Teller effect, differing from the out-of-plane phonon instability and semiconductor-metal transition under biaxial tension observed in MoS2. Although Mo2CO2 shows similar failure modes to graphene under uniaxial/biaxial tensions, the band crossings around the Fermi level are found to be responsible for its metallic character and elastic/phonon instabilities by modifying the elastic energy or electronic band energy, different from the gap opening appearing in graphene. Our results shed light onto the profound effect of the phonon instability on the preferable structure and strengths of MXenes, providing theoretical guidance on designing flexible MXene devices, raising a great challenge to the conventional strengthening theory by simply counting bonds.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2018

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

20

Issue of the periodical within the volume

21

Country of publishing house

GB - UNITED KINGDOM

Number of pages

11

Pages from-to

14608-14618

UT code for WoS article

000434246300031

EID of the result in the Scopus database

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