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Issue 35, 2017
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Two-dimensional hexagonal M3C2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials

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Abstract

The intriguing Dirac cones in honeycomb graphene have motivated the search for novel two-dimensional (2D) Dirac materials. Based on density functional theory and the global particle-swarm optimization method, herein, we predict a new family of 2D materials in honeycomb transition-metal carbides M3C2 (M = Zn, Cd and Hg) with intrinsic Dirac cones. The M3C2 monolayer is a kinetically stable state with a linear geometry (C[double bond, length as m-dash]M[double bond, length as m-dash]C), which to date has not been observed in other transition-metal-based 2D materials. The intrinsic Dirac cones in the Zn3C2, Cd3C2 and Hg3C2 monolayers arise from p–d band hybridizations. Importantly, the Hg3C2 monolayer is a room-temperature 2D topological insulator with a sizable energy gap of 44.3 meV. When an external strain is applied, additional phases with node-line semimetal states emerge in the M3C2 monolayer. These novel stable transition-metal–carbon-framework materials hold great promise for 2D electronic device applications.

Graphical abstract: Two-dimensional hexagonal M3C2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials

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Publication details

The article was received on 20 Jun 2017, accepted on 15 Aug 2017 and first published on 16 Aug 2017


Article type: Paper
DOI: 10.1039/C7TC02739G
Citation: J. Mater. Chem. C, 2017,5, 9181-9187
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    Two-dimensional hexagonal M3C2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials

    P. Liu, L. Zhou, S. Tretiak and L. Wu, J. Mater. Chem. C, 2017, 5, 9181
    DOI: 10.1039/C7TC02739G

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