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Square transition-metal carbides MC6 (M = Mo, W) as stable two-dimensional Dirac cone materials
Huang PW(黄品文); Wang CZ(王聪芝); Wu QY(吴群燕); Lan JH(蓝建慧); Chai ZF(柴之芳); Shi WQ(石伟群); Liu, PF; Wu, Y; Bo, T; Hou, L; Xu, JP; Zhang, HJ; Wang, BT
2018
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
EISSN1463-9084
Volume20Issue:2Pages:732-737
SubtypeArticle
AbstractSearching 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.
DOI10.1039/c7cp07466b
WOS KeywordSPIN HALL INSULATOR ; ORGANIC TOPOLOGICAL INSULATORS ; LOCALIZED WANNIER FUNCTIONS ; ELECTRONIC-PROPERTIES ; GRAPHENE ALLOTROPE ; QUANTUM ; MONOLAYER ; MXENES ; LATTICES ; PHASE
Indexed BySCI ; ADS
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000419219700003
ADS Bibcode2018PCCP...20..732L
ADS URLhttps://ui.adsabs.harvard.edu/abs/2018PCCP...20..732L
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2018PCCP...20..732L/citations
Citation statistics
Cited Times:6 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/285522
Collection东莞研究部
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
Affiliation中国科学院高能物理研究所
First Author AffilicationInstitute of High Energy
Recommended Citation
GB/T 7714
Huang PW,Wang CZ,Wu QY,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 黄品文.,王聪芝.,吴群燕.,蓝建慧.,柴之芳.,...&Wang, BT.(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 黄品文,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.
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