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General principles to high-throughput constructing two-dimensional carbon allotropes*
Xie, Qing1,2; Wang, Lei1,3; Li, Jiangxu1,3; Li, Ronghan1,3; Chen, Xing-Qiu1
Corresponding AuthorChen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
2020-02-01
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume29Issue:3Pages:10
AbstractWe propose general principles to construct two-dimensional (2D) single-atom-thick carbon allotropes. They can be viewed as the generalization of patterning Stone-Walse defects (SWDs) by manipulating bond rotation and of patterning inverse SWDs by adding (or removing) carbon pairs on the pristine graphene, respectively. With these principles, numerous 2D allotropes of carbon can be systematically constructed. Using 20 constructed 2D allotropes as prototypical and benchmark examples, besides nicely reproducing all well-known ones, such as pentaheptites, T-graphene, OPGs, etc, we still discover 13 new allotropes. Their structural, thermodynamic, dynamical, and electronic properties are calculated by means of first-principles calculations. All these allotropes are metastable in energy compared with that of graphene and, except for OPG-A and C3-10-H allotropes, the other phonon spectra of 18 selected allotropes are dynamically stable. In particular, the proposed C3-11 allotrope is energetically favorable than graphene when the temperature is increased up to 1043 K according to the derived free energies. The electronic band structures demonstrate that (i) the C3-8 allotrope is a semiconductor with an indirect DFT band gap of 1.04 eV, (ii) another unusual allotrope is C3-12 which exhibits a highly flat band just crossing the Fermi level, (iii) four allotropes are Dirac semimetals with the appearance of Dirac cones at the Fermi level in the lattices without hexagonal symmetry, and (vi) without the spin-orbit coupling (SOC) effect, the hexagonal C3-11 allotrope exhibits two Dirac cones at K and K-' points in its Brillouin zone in similarity with graphene.
Keywordgraphene allotropes phonon spectra semimetal dirac Fermions modeling
Funding OrganizationNational Science Fund for Distinguished Young Scholars, China ; National Natural Science Foundation of China
DOI10.1088/1674-1056/ab6c4b
Indexed BySCI
Language英语
Funding ProjectNational Science Fund for Distinguished Young Scholars, China[51725103] ; National Natural Science Foundation of China[51671193]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000521194400001
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/137951
Collection中国科学院金属研究所
Corresponding AuthorChen, Xing-Qiu
Affiliation1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Xie, Qing,Wang, Lei,Li, Jiangxu,et al. General principles to high-throughput constructing two-dimensional carbon allotropes*[J]. CHINESE PHYSICS B,2020,29(3):10.
APA Xie, Qing,Wang, Lei,Li, Jiangxu,Li, Ronghan,&Chen, Xing-Qiu.(2020).General principles to high-throughput constructing two-dimensional carbon allotropes*.CHINESE PHYSICS B,29(3),10.
MLA Xie, Qing,et al."General principles to high-throughput constructing two-dimensional carbon allotropes*".CHINESE PHYSICS B 29.3(2020):10.
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