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Square transition-metal carbides MC6 (M = Mo, W) as stable two-dimensional Dirac cone materials

Abstract

Searching for new two-dimensional (2D) Dirac cone materials is a current hotspot since the exfoliation of graphene. Herein, based on the density functional theory, we predict a novel family of 2D Dirac cone materials in square transition-metal carbides MC$_{6}$ (M = Mo, W), which show inherent stability confirmed by phonon spectrum analysis and ab-initio molecular dynamics calculations. The Dirac point, locating exactly at the Fermi level, mainly arises from the hybridization of M-dz2,x2-y2 and C-pz orbitals, which gives rise to an ultrahigh Fermi velocity comparable to that of graphene. Moreover, strong spin-orbit-coupling related to M-\textit{d} electrons can generate large band gaps of 35 and 89 meV for MoC$_{6}$ and WC$_{6}$ monolayers, respectively, which endows MC$_{6}$ being operable at room temperature (26 meV) as candidates for nanoelectronics in the upcoming post-silicon era. The conceived novel stable metal-carbon-framework materials supply a platform for designing 2D Dirac cone materials.

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Publication details

The article was received on 05 Nov 2017, accepted on 04 Dec 2017 and first published on 04 Dec 2017


Article type: Communication
DOI: 10.1039/C7CP07466B
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Square transition-metal carbides MC6 (M = Mo, W) as stable two-dimensional Dirac cone materials

    P. Liu, Y. Wu, T. Bo, L. Hou, J. Xu, H. Zhang and B. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP07466B

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