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

作     者：Qing Xie Lei Wang Jiangxu Li Ronghan Li Xing-Qiu Chen 谢庆;王磊;李江旭;李荣汉;陈星秋

作者机构：Shenyang National Laboratory for Materials ScienceInstitute of Metal ResearchChinese Academy of SciencesShenyang 110016China University of Chinese Academy of SciencesBeijing 100049China School of Materials Science and EngineeringUniversity of Science and Technology of ChinaShenyang 110016China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2020年第29卷第3期

页      面：375-384页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 070301[理学-无机化学] 

基　　金：Project supported by the National Science Fund for Distinguished Young Scholars,China(Grant No.51725103) the National Natural Science Foundation of China(Grant No.51671193) 

主　　题：graphene allotropes phonon spectra semimetal dirac Fermions modeling 

摘      要：We propose general principles to construct two-dimensional(2D)single-atom-thick carbon *** 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,*** these principles,numerous 2D allotropes of carbon can be systematically *** 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 *** structural,thermodynamic,dynamical,and electronic properties are calculated by means of first-principles *** 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 *** 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 *** 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.