skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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 M 3C 2 (M = Zn, Cd and Hg) with intrinsic Dirac cones. The M 3C 2 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 Zn 3C 2, Cd 3C 2 and Hg 3C 2 monolayers arise from p–d band hybridizations. Importantly, the Hg 3C 2 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 M 3C 2 monolayer. These novel stable transition-metal–carbon-framework materials hold great promise for 2D electronic device applications.

Authors:
ORCiD logo [1]; ORCiD logo [2];  [2]; ORCiD logo [1]
  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
  2. Theoretical Division; Center for Nonlinear Studies and Center for Integrated Nanotechnologies; Los Alamos National Laboratory; Los Alamos; USA
Publication Date:
Research Org.:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1505970
Report Number(s):
LA-UR-17-23763
Journal ID: ISSN 2050-7526; JMCCCX
DOE Contract Number:  
89233218CNA000001
Resource Type:
Journal Article
Journal Name:
Journal of Materials Chemistry C
Additional Journal Information:
Journal Volume: 5; Journal Issue: 35; Journal ID: ISSN 2050-7526
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Material Science; transition-metal carbides, two-dimensional crystals, quantum spin Hall insulators, Dirac cone, first-principles calculations

Citation Formats

Liu, Peng-Fei, Zhou, Liujiang, Tretiak, Sergei, and Wu, Li-Ming. Two-dimensional hexagonal M 3 C 2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials. United States: N. p., 2017. Web. doi:10.1039/C7TC02739G.
Liu, Peng-Fei, Zhou, Liujiang, Tretiak, Sergei, & Wu, Li-Ming. Two-dimensional hexagonal M 3 C 2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials. United States. https://doi.org/10.1039/C7TC02739G
Liu, Peng-Fei, Zhou, Liujiang, Tretiak, Sergei, and Wu, Li-Ming. Sun . "Two-dimensional hexagonal M 3 C 2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials". United States. https://doi.org/10.1039/C7TC02739G.
@article{osti_1505970,
title = {Two-dimensional hexagonal M 3 C 2 (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials},
author = {Liu, Peng-Fei and Zhou, Liujiang and Tretiak, Sergei and Wu, Li-Ming},
abstractNote = {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.},
doi = {10.1039/C7TC02739G},
url = {https://www.osti.gov/biblio/1505970}, journal = {Journal of Materials Chemistry C},
issn = {2050-7526},
number = 35,
volume = 5,
place = {United States},
year = {2017},
month = {1}
}

Works referenced in this record:

Group 14 element-based non-centrosymmetric quantum spin Hall insulators with large bulk gap
journal, September 2015


Projector augmented-wave method
journal, December 1994


Hybrid functionals based on a screened Coulomb potential
journal, May 2003


Experimental Evidence for Epitaxial Silicene on Diboride Thin Films
journal, June 2012


Mechanical properties of graphene and boronitrene
journal, March 2012


Quantum Spin Hall Insulator State in HgTe Quantum Wells
journal, November 2007


The existence/absence of Dirac cones in graphynes
journal, February 2013


wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Two-dimensional carbon topological insulators superior to graphene
journal, December 2013


Crystal structure prediction via particle-swarm optimization
journal, September 2010


New quantum spin Hall insulator in two-dimensional MoS 2 with periodically distributed pores
journal, January 2016


Strain-induced quantum spin Hall effect in methyl-substituted germanane GeCH3
journal, December 2014


Band inversion and topological aspects in a TiNI monolayer
journal, January 2016


Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006


Robust room-temperature inversion-asymmetry topological transitions in functionalized HgSe monolayer
journal, January 2016


Giant Topological Nontrivial Band Gaps in Chloridized Gallium Bismuthide
journal, January 2015


The electronic properties of graphene
journal, January 2009


Evidence for Helical Edge Modes in Inverted InAs / GaSb Quantum Wells
journal, September 2011


Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014


A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984


Large-Gap Quantum Spin Hall State in MXenes: d -Band Topological Order in a Triangular Lattice
journal, September 2016


Epitaxial growth of two-dimensional stanene
journal, August 2015


Functionalized germanene as a prototype of large-gap two-dimensional topological insulators
journal, March 2014


Room Temperature Quantum Spin Hall Insulators with a Buckled Square Lattice
journal, April 2015


Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
journal, July 2008


Gapless MoS 2 allotrope possessing both massless Dirac and heavy fermions
journal, May 2014


Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005


Stretching and Breaking of Ultrathin MoS 2
journal, November 2011


Quantum spin Hall effect in two-dimensional transition-metal dichalcogenide haeckelites
journal, June 2015


Flat Chern Band in a Two-Dimensional Organometallic Framework
journal, March 2013


Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001


Topological insulators with inversion symmetry
journal, July 2007


Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004


Quantum Anomalous Hall Effect in 2D Organic Topological Insulators
journal, May 2013


A graphene-like Mg 3 N 2 monolayer: high stability, desirable direct band gap and promising carrier mobility
journal, January 2016


Prediction of Large-Gap Two-Dimensional Topological Insulators Consisting of Bilayers of Group III Elements with Bi
journal, April 2014


Quantum Spin Hall Effect in Graphene
journal, November 2005


Large-Gap Quantum Spin Hall Insulator in Single Layer Bismuth Monobromide Bi 4 Br 4
journal, July 2014


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Epitaxial growth of large-gap quantum spin Hall insulator on semiconductor surface
journal, September 2014


Topological insulators in Bi2Se3, Bi2Te3 and Sb2Te3 with a single Dirac cone on the surface
journal, May 2009


Highly anisotropic and robust excitons in monolayer black phosphorus
journal, April 2015


Intrinsic Two-Dimensional Organic Topological Insulators in Metal–Dicyanoanthracene Lattices
journal, February 2016


Buckled Germanene Formation on Pt(111)
journal, May 2014


Semiconducting Group 15 Monolayers: A Broad Range of Band Gaps and High Carrier Mobilities
journal, December 2015


Topological Insulators in Three Dimensions
journal, March 2007


Large-Gap Quantum Spin Hall Insulators in Tin Films
journal, September 2013


Competition for Graphene: Graphynes with Direction-Dependent Dirac Cones
journal, February 2012


Quantum spin Hall effect in two-dimensional transition metal dichalcogenides
journal, November 2014


Two-Dimensional Node-Line Semimetals in a Honeycomb-Kagome Lattice *
journal, May 2017


Topological insulators in the ordered double transition metals M 2 M C 2 MXenes ( M = Mo , W; M = Ti , Zr, Hf)
journal, September 2016


2D Monoelemental Arsenene, Antimonene, and Bismuthene: Beyond Black Phosphorus
journal, February 2017


Experimental Observation of Topological Edge States at the Surface Step Edge of the Topological Insulator ZrTe 5
journal, April 2016


Comment on “Structural and Electronic Properties of T Graphene: A Two-Dimensional Carbon Allotrope with Tetrarings”
journal, January 2013


The rare two-dimensional materials with Dirac cones
journal, February 2015


Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
journal, April 2012


Black phosphorus field-effect transistors
journal, March 2014


Single-layer MoS2 transistors
journal, January 2011


Highly convergent schemes for the calculation of bulk and surface Green functions
journal, April 1985


ELF: The Electron Localization Function
journal, September 1997