Tight-binding description of graphyne and its two-dimensional derivatives

	Tight-binding description of graphyne and its two-dimensional derivatives
	Zheng, JJ; Zhao, X; Zhang, SBB; Gao, XF;高兴发
刊名	JOURNAL OF CHEMICAL PHYSICS
	2013
卷号	138 期号:24 页码:244708
英文摘要	We investigated band structures of alpha-graphyne and its derivative two-dimensional carbon compounds (2DCCs) via tight-binding approximations with "two-site" and "all-atom" models. The renormalized "two-site" model captures the band-gap features of alpha-graphyne and 2DCCs. This model suggests ways of tuning the band gaps of graphynes, namely, by adding adatoms or substituting the vertex sp(2) carbons with heteroatom. Because the "two-site" model cannot accurately reproduce first-principles results over a large range of wave vectors, we derived an "all-atom" model, which includes all p(z) orbitals in a unit cell. All atom tight-binding calculations show improved performances in describing the DFT band structures, and reveal that the flat bands in DFT band structures are mainly ascribed to the p(z) orbitals of the edge carbons. The results will help to uncover the underlying mechanisms of the band features of graphyne and 2DCCs and to design other graphyne-or graphdiyne-based 2DCCs for applications in the future. (C) 2013 AIP Publishing LLC.
学科主题	Physics
收录类别	SCI
WOS记录号	WOS:000321148200046
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/224678]
专题	高能物理研究所_多学科研究中心
推荐引用方式 GB/T 7714	Zheng, JJ,Zhao, X,Zhang, SBB,et al. Tight-binding description of graphyne and its two-dimensional derivatives[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(24):244708.
APA	Zheng, JJ,Zhao, X,Zhang, SBB,&Gao, XF；高兴发.(2013).Tight-binding description of graphyne and its two-dimensional derivatives.JOURNAL OF CHEMICAL PHYSICS,138(24),244708.
MLA	Zheng, JJ,et al."Tight-binding description of graphyne and its two-dimensional derivatives".JOURNAL OF CHEMICAL PHYSICS 138.24(2013):244708.