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General principles to high-throughput constructing two-dimensional carbon allotropes

Xie Qing ^1,2 Wang Lei ^1,3 Li Jiangxu ^1,3 Li Ronghan ^1,3 Chen Xingqiu ¹ ^*

文摘	We 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.
来源	Chinese Physics. B ,2020,29(3):037306 【核心库】
DOI	10.1088/1674-1056/ab6c4b
关键词	graphene allotropes ; phonon spectra ; semimetal ; dirac Fermions ; modeling
地址	1. Institute of Metal Research, Chinese Academy of Sciences, Shenyang National Laboratory for Materials Science, Shenyang, 110016 2. University of Chinese Academy of Sciences, Beijing, 100049 3. School of Materials Science and Engineering, University of Science and Technology of China, Shenyang, 110016
语种	英文
文献类型	研究性论文
ISSN	1674-1056
学科	化学
基金	supported by the National Science Fund for Distinguished Young Scholars, China ; 国家自然科学基金
文献收藏号	CSCD:6721103

参考文献共 95 共5页

引证文献 3 篇

1 Huang Yuwen Reduction of interfacial thermal resistance of overlapped graphene by bonding carbon chains Chinese Physics. B,2020,29(12):126303
CSCD被引 1 次

2 Liu Gang Six-membered-ring inorganic materials: definition and prospects National Science Review,2021,8(1):nwaa248
CSCD被引 2 次

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