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

doi:10.1088/1674-1056/ab6c4b

CORC > 金属研究所 > 中国科学院金属研究所

	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, Xing-Qiu 1
刊名	CHINESE PHYSICS B
	2020-02-01
卷号	29 期号:3 页码:10
关键词	graphene allotropes phonon spectra semimetal dirac Fermions modeling
ISSN号	1674-1056
DOI	10.1088/1674-1056/ab6c4b
通讯作者	Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
英文摘要	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.
资助项目	National Science Fund for Distinguished Young Scholars, China[51725103] ; National Natural Science Foundation of China[51671193]
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000521194400001
资助机构	National Science Fund for Distinguished Young Scholars, China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/137948]
专题	金属研究所_中国科学院金属研究所
通讯作者	Chen, Xing-Qiu
作者单位	1.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
推荐引用方式 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.