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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

<a href="/cs/project/LM2015070" target="_blank" >LM2015070: IT4Innovations národní superpočítačové centrum</a><br>

Návaznosti

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

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Physical review B

ISSN

2469-9950

e-ISSN

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Svazek periodika

94

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

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Kód UT WoS článku

000383036600002

EID výsledku v databázi Scopus

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