General principles to high-throughput constructing two-dimensional carbon allotropes*
文献类型：期刊论文
| 作者 | Xie, Qing1,2; Wang, Lei2,3; Li, Jiangxu2,3; Li, Ronghan2,3; Chen, Xing-Qiu2 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2020-02-01 |
| 卷号 | 29期号:3页码:10 |
| ISSN号 | 1674-1056 |
| 关键词 | graphene allotropes phonon spectra semimetal dirac Fermions modeling |
| 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 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/137950]  |
| 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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, 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. |
入库方式： OAI收割
来源：金属研究所
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