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

IMR OpenIR

	General principles to high-throughput constructing two-dimensional carbon allotropes
	Xie Q(谢庆)1; Wang L(王磊)1; Li JX(李江旭)1; Li RH(李荣汉)1; Chen XQ(陈星秋)1
	2020
发表期刊	中国物理B:英文版
ISSN	1674-1056
卷号	29.0 期号:003 页码:375-384
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 e V,(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.
关键词	graphene allotropes phonon spectra semimetal dirac Fermions modeling
收录类别	CSCD
语种	中文
资助项目	[National Science Fund for Distinguished Young Scholars, China] ; [National Natural Science Foundation of China]
CSCD记录号	CSCD:6721103
引用统计	被引频次：3[CSCD] [CSCD记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/150071
专题	中国科学院金属研究所
作者单位	1.中国科学院金属研究所 2.中国科学院大学 3.School of Materials Science and Engineering,University of Science and Technology of China
推荐引用方式 GB/T 7714	Xie Q,Wang L,Li JX,et al. General principles to high-throughput constructing two-dimensional carbon allotropes[J]. 中国物理B:英文版,2020,29.0(003):375-384.
APA	谢庆,王磊,李江旭,李荣汉,&陈星秋.(2020).General principles to high-throughput constructing two-dimensional carbon allotropes.中国物理B:英文版,29.0(003),375-384.
MLA	谢庆,et al."General principles to high-throughput constructing two-dimensional carbon allotropes".中国物理B:英文版 29.0.003(2020):375-384.