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Carbon vacancy in Ti2CT2 MXenes: defects or a new opportunity?

Abstract

Carbon vacancy is commonly present in two-dimensional (2D) MXenes that hold promise in a variety of applications whereas its behavior remains unknown. Here we report on the influence of carbon vacancy on the structural stability, electronic properties and stiffness of MXenes by taking Ti2CT2 (T = O, F, and OH) as examples. According to the first-principles calculations, the formation energies of carbon vacancy in MXenes are lower than other typical 2D materials including graphene and MoS2, in combination with high migration energies. These two features enable that the carbon-vacant MXenes are thermodynamically and dynamically stable as further evidenced by the absence of structural reconstruction at both ground state and ambient temperature. Interestingly, carbon vacancies that are usually considered as defects substantially offers a new opportunity on at least two aspects: enhanced electronic conduction and reduced stiffness corresponding to improved flexibility. The localized states in the vicinity of Fermi level introduced by carbon vacancy account for the prominent metallic characteristics in carbon-vacant Ti2CT2 MXenes.

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Publication details

The article was received on 27 Sep 2017, accepted on 10 Nov 2017 and first published on 10 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06593K
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Carbon vacancy in Ti2CT2 MXenes: defects or a new opportunity?

    T. Hu, J. Yang and X. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06593K

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