Beyond Graphitic Carbon Nitride: Nitrogen-Rich Penta-CN2 Sheet

doi:10.1021/acs.jpcc.5b12510

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	Beyond Graphitic Carbon Nitride: Nitrogen-Rich Penta-CN2 Sheet
	Zhang, Shunhong ; Zhou, Jian ; Wang, Qian ; Jena, Puru
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2016
关键词	GRAPHENE MONOLAYER STABILITY LATTICE B2C CN2
DOI	10.1021/acs.jpcc.5b12510
英文摘要	Using first-principles calculations combined with ab initio molecular dynamics and tight binding model, we predict the existence of a kinetically stable two-dimensional (2D) penta-CN2 sheet, which is isostructural to the recently discovered pentagraphene. The concentration of N in this new carbon nitride sheet exceeds the maximum N content, namely 21.66%, that has been achieved experimentally in honeycomb geometry. It even exceeds the N content found recently in hole-doped carbon nitride C0.5N0.5, as well as in porous graphitic C3N4. The penta-CN2 sheet contains N-N single bonds with an energy density of 4.41 kJ/g, higher than that predicted recently in nitrogen rich B-N compound. Remarkably, penta-CN2 has an in-plane axial Young's modulus of 319 N/m, even stiffer than the h-BN monolayer. The electronic band structure of penta-CN2 exhibits an interesting double degeneracy at the first Brillouin zone edges which is protected by the nonsymmorphic symmetry and can be found in other isostructural chemical analogues. The band gap of penta-CN, calculated using HSEO6 functional is 6.53 eV, suggesting its insulating nature. The prediction of a stable penta-CN2 implies that puckering might be more effective than porosity in holding nitrogen in 2D carbon nitrides. This sheds new light on how to design nitrogen-rich C-N compounds beyond N-doped graphene.; National Natural Science Foundation of China [NSFC-51471004, NSFC-11174014]; National Grand Fundamental Research 973 Program of China [2012CB921404]; Doctoral Program of Higher Education of China [20130001110033]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579]; SCI(E); EI; ARTICLE; qianwang2@pku.edu.cn; 7; 3993-3998; 120
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/437658]
专题	工学院
推荐引用方式 GB/T 7714	Zhang, Shunhong,Zhou, Jian,Wang, Qian,et al. Beyond Graphitic Carbon Nitride: Nitrogen-Rich Penta-CN2 Sheet[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016.
APA	Zhang, Shunhong,Zhou, Jian,Wang, Qian,&Jena, Puru.(2016).Beyond Graphitic Carbon Nitride: Nitrogen-Rich Penta-CN2 Sheet.JOURNAL OF PHYSICAL CHEMISTRY C.
MLA	Zhang, Shunhong,et al."Beyond Graphitic Carbon Nitride: Nitrogen-Rich Penta-CN2 Sheet".JOURNAL OF PHYSICAL CHEMISTRY C (2016).