Theoretical insights into the stability of buckled tetragonal graphene and the prediction of novel carbon allotropes

doi:10.1039/d3cp00512g

IMR OpenIR

	Theoretical insights into the stability of buckled tetragonal graphene and the prediction of novel carbon allotropes
	Cheng, Chao 1,2; Zhang, Xin 1; Ma, Shangyi 1; Wang, Shaoqing 1
通讯作者	Ma, Shangyi(shyma@imr.ac.cn)
	2023-05-10
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN	1463-9076
卷号	25 期号:18 页码:13116-13125
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.
资助者	SYNL Basic Frontier &Technological Innovation Research Project ; National Key R & D Program of China ; CAS Frontier Science Research Project
DOI	10.1039/d3cp00512g
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000978976500001
出版者	ROYAL SOC CHEMISTRY
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/177591
专题	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.