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

doi:10.1039/c7cp07466b

	Square transition-metal carbides MC6 (M = Mo, W) as stable two-dimensional Dirac cone materials
	Hou, L; Bo, T; Wu, Y; Liu, PF; Shi WQ(石伟群); Chai ZF(柴之芳); Lan JH(蓝建慧); Wu QY(吴群燕); Wang CZ(王聪芝); Huang PW(黄品文)
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018
卷号	20 期号:2 页码:732-737
ISSN号	1463-9076
DOI	10.1039/c7cp07466b
文献子类	Article
英文摘要	Searching for new two-dimensional (2D) Dirac cone materials has been popular since the exfoliation of graphene. Herein, based on density functional theory, we predict a novel family of 2D Dirac cone materials in square transition-metal carbides MC6 (M = Mo, W) which show inherent stability confirmed by phonon spectrum analysis and ab initio molecular dynamics calculations. The Dirac point, located exactly at the Fermi level, mainly arises from the hybridization of M-d(z2,x2-y2) and C-p(z) orbitals which gives rise to an ultrahigh Fermi velocity comparable to that of graphene. Moreover, strong spin-orbit coupling related to M-d electrons can generate large band gaps of 35 and 89 meV for MoC6 and WC6 monolayers, respectively, which allows MC6 materials to be operable at room temperature (26 meV), as candidates for nanoelectronics in the upcoming post-silicon era. The conceived novel stable metal-carbon framework materials provide a platform for designing 2D Dirac cone materials.
电子版国际标准刊号	1463-9084
WOS关键词	SPIN HALL INSULATOR ; ORGANIC TOPOLOGICAL INSULATORS ; LOCALIZED WANNIER FUNCTIONS ; ELECTRONIC-PROPERTIES ; GRAPHENE ALLOTROPE ; QUANTUM ; MONOLAYER ; MXENES ; LATTICES ; PHASE
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000419219700003
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/285522]
专题	高能物理研究所_东莞分部高能物理研究所_多学科研究中心中国科学院高能物理研究所_中国散裂中子源
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Hou, L,Bo, T,Wu, Y,et al. Square transition-metal carbides MC6 (M = Mo, W) as stable two-dimensional Dirac cone materials[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(2):732-737.
APA	Hou, L.,Bo, T.,Wu, Y.,Liu, PF.,石伟群.,...&Xu, JP.(2018).Square transition-metal carbides MC6 (M = Mo, W) as stable two-dimensional Dirac cone materials.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(2),732-737.
MLA	Hou, L,et al."Square transition-metal carbides MC6 (M = Mo, W) as stable two-dimensional Dirac cone materials".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.2(2018):732-737.