Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures

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	Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures
	Pan, LD ; Zhang, LZ ; Song, BQ ; Du, SX ; Gao, HJ
刊名	APPLIED PHYSICS LETTERS
	2011
卷号	98 期号:17
关键词	TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD BASIS-SET GRAPHENE CARBON
ISSN号	0003-6951
通讯作者	Du, SX: Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
中文摘要	We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that all the nanoribbons are semiconductors with suitable band gaps similar to silicon. And their band gaps decrease as widths of nanoribbons increase. We also find that the band gap is at the Gamma point for all graphdiyne ribbons and it is at the X point for all graphyne ribbons. Of particular interest, the band gap of zigzag graphyne nanoribbons show a unique "step effect" as the width increases. This property is good for tuning of the energy band gap, as in a certain range of the ribbon width, the energy gap remains constant and in reality the edge cannot be as neat as that in a theoretic model. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3583507]
收录类别	SCI
资助信息	Natural Science Foundation of China (NSFC) [10834011]; MOST "973" projects of China [2011CB932700, 2011CB921702]; Shanghai Supercomputer Center
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/38829]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Pan, LD,Zhang, LZ,Song, BQ,et al. Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures[J]. APPLIED PHYSICS LETTERS,2011,98(17).
APA	Pan, LD,Zhang, LZ,Song, BQ,Du, SX,&Gao, HJ.(2011).Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures.APPLIED PHYSICS LETTERS,98(17).
MLA	Pan, LD,et al."Graphyne- and graphdiyne-based nanoribbons: Density functional theory calculations of electronic structures".APPLIED PHYSICS LETTERS 98.17(2011).