Stabilization and strengthening effects of functional groups in two-dimensional titanium carbide

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F16%3A86099436" target="_blank" >RIV/61989100:27740/16:86099436 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1103/PhysRevB.94.104103" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.94.104103</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.94.104103" target="_blank" >10.1103/PhysRevB.94.104103</a>

Result language

angličtina

Original language name

Stabilization and strengthening effects of functional groups in two-dimensional titanium carbide

Original language description

Two-dimensional (2D) materials have attracted considerable interest due to their remarkable properties and potential applications for nanoelectronics, electrodes, energy storage devices, among others. However, many well-studied 2D materials lack appreciable conductivity and tunable mechanical strength, limiting their applications in flexible devices. Newly developed MXenes open up the opportunity to design novel flexible conductive electronic materials. Here, using density functional theory (DFT), we investigate systematically the effects of several functional groups on the stabilization, mechanical properties, and electronic structures of a representative MXene. It is found that oxygen possesses the largest adsorption energy as compared to other functional groups, indicating its good thermodynamic stabilization. In comparison with bare and other functionalized titanium carbides, the oxygen functionalized one exhibits the most superior ideal strength; however, the premature softening of the long-wave phonon modes might limit the intrinsic strength for Ti3C2O2. Furthermore, the introduction of functional groups can induce a strong anisotropy under tensile loading. By analyzing the deformation paths and the electronic instability under various loadings, we demonstrate that the unique strengthening by oxygen functional groups is attributed to a significant charge transfer from inner bonds to outer surface ones after functionalization. Our results shed a novel view into exploring a variety of MXenes for their potential applications in flexible electronic and energy storage devices.

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

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

<a href="/en/project/LM2015070" target="_blank" >LM2015070: IT4Innovations National Supercomputing Center</a><br>

Continuities

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

Publication year

2016

Confidentiality

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

Name of the periodical

Physical review B

ISSN

2469-9950

e-ISSN

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Volume of the periodical

94

Issue of the periodical within the volume

10

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

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UT code for WoS article

000383036600002

EID of the result in the Scopus database

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