Two-dimensional hexagonal M 3 C 2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials

Liu, Peng-Fei; Zhou, Liujiang; Tretiak, Sergei; Wu, Li-Ming

doi:10.1039/C7TC02739G

Title: Two-dimensional hexagonal M ₃ C ₂ (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/C7TC02739G· OSTI ID:1505970

^[1];

^[2]; Tretiak, Sergei ^[2];

^[1]

State Key Laboratory of Structural Chemistry; Fujian Institute of Research on the Structure of Matter; Chinese Academy of Sciences; Fuzhou; People's Republic of China
Theoretical Division; Center for Nonlinear Studies and Center for Integrated Nanotechnologies; Los Alamos National Laboratory; Los Alamos; USA

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=M=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.

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Research Organization:: Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

DOE Contract Number:: 89233218CNA000001

OSTI ID:: 1505970

Report Number(s):: LA-UR-17-23763; JMCCCX

Journal Information:: Journal of Materials Chemistry C, Vol. 5, Issue 35; ISSN 2050-7526

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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Title: Two-dimensional hexagonal M 3 C 2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials

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Title: Two-dimensional hexagonal M ₃ C ₂ (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials