Theoretical insights into the stability of buckled tetragonal graphene and the prediction of novel carbon allotropes
文献类型：期刊论文
| 作者 | Cheng, Chao1,2; Zhang, Xin1; Ma, Shangyi1; Wang, Shaoqing1 |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2023-05-10 |
| 卷号 | 25期号:18页码:13116-13125 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d3cp00512g |
| 通讯作者 | Ma, Shangyi(shyma@imr.ac.cn) |
| 英文摘要 | Buckled tetragonal graphene (BTG), a novel allotrope of graphene, has been reported to possess Dirac-like fermions and high Fermi velocities. However, the stability of BTG is still controversial. Here, first principles calculations and ab initio molecular dynamics (AIMD) were performed to study the stability of three kinds of tetragonal graphenes (TGs), including planar tetragonal graphene (PTG), BTG reported by Liu et al. [Phys. Rev. Lett., 2012, 108, 225505] and the novel BTG constructed by us. For the two BTGs, phonon dispersions predict that they are stable, but this conclusion is contradictory with the results of energy analysis, vibrational mode analysis and AIMD simulations. Our electronic structure analysis shows that the delocalized pi bonds formed by unbonded p(z) electrons drive the stability of PTG and may induce the transformation of the two BTGs into PTG. Our further study of phonon dispersions on planar hexagonal graphene (PHG) and buckled hexagonal graphene (BHG) indicates that the phonon dispersion at 0 K may have some limitations in predicting the stability of 2D carbon materials and thus cannot accurately describe the stability of BTGs. In addition, we have predicted several hydrogenated and fluorinated TGs, and theoretically demonstrated that chemical modification can make metallic PTG become a semiconductor with a certain bandgap. Moreover, the bandgaps of these new materials can be further regulated by increasing the thickness of the carbon atomic layer, which makes them promising for semiconductor devices and energy storage. |
| 资助项目 | SYNL Basic Frontier &Technological Innovation Research Project[L2019R10] ; National Key R & D Program of China[2016YFB0701302] ; CAS Frontier Science Research Project[QYZDJSSW-JSC015] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000978976500001 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 资助机构 | SYNL Basic Frontier &Technological Innovation Research Project ; National Key R & D Program of China ; CAS Frontier Science Research Project |
| 源URL | [http://ir.imr.ac.cn/handle/321006/177590]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Ma, Shangyi |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cheng, Chao,Zhang, Xin,Ma, Shangyi,et al. Theoretical insights into the stability of buckled tetragonal graphene and the prediction of novel carbon allotropes[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023,25(18):13116-13125. |
| APA | Cheng, Chao,Zhang, Xin,Ma, Shangyi,&Wang, Shaoqing.(2023).Theoretical insights into the stability of buckled tetragonal graphene and the prediction of novel carbon allotropes.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,25(18),13116-13125. |
| MLA | Cheng, Chao,et al."Theoretical insights into the stability of buckled tetragonal graphene and the prediction of novel carbon allotropes".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25.18(2023):13116-13125. |
入库方式： OAI收割
来源：金属研究所
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