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
Source Publication中国物理B:英文版
ISSN1674-1056
Volume29.0Issue:003Pages:375-384
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 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.
Keywordgraphene allotropes phonon spectra semimetal dirac Fermions modeling
DOI10.1088/1674-1056/ab6c4b
Indexed ByCSCD
Language中文
Funding Project[National Science Fund for Distinguished Young Scholars, China] ; [National Natural Science Foundation of China]
WOS IDWOS:000521194400001
CSCD IDCSCD:6721103
Citation statistics
Cited Times:9[WOS]   [WOS Record]     [Related Records in WOS]
Cited Times:3[CSCD]   [CSCD Record]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/150068
Collection中国科学院金属研究所
Affiliation1.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
Recommended Citation
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[谢庆]'s Articles
[王磊]'s Articles
[李江旭]'s Articles
Baidu academic
Similar articles in Baidu academic
[谢庆]'s Articles
[王磊]'s Articles
[李江旭]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[谢庆]'s Articles
[王磊]'s Articles
[李江旭]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.