Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles

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	Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles
	Liang, Jinxia ; Tang, Shaobin ; Cao, Zexing ; Cao ZX(曹泽星)
刊名	http://dx.doi.org/10.1021/jp205847u
	2011-09-29
关键词	BORON-NITRIDE NANOTUBES B-C-N AUGMENTED-WAVE METHOD CARBON NANOTUBES 1ST-PRINCIPLES CALCULATIONS ARC-DISCHARGE BAND-GAP BC2N STABILITY TUBULES
英文摘要	National Science Foundation of China [21133007, 20873105]; Ministry of Science and Technology [2011CB808504]; The structures and electronic and optical properties of B2CN sheet and single-walled B2CN nanotubes were investigated by the first-principles density functional calculations. By rolling up the planar low-energy B2CN nanosheets along various chiral vectors, four types of zigzag and armchair B2CN nanotubes were constructed. The present calculations show that the structural and electronic properties of B-rich B2CN nanotubes strongly depend on their sizes and chiralities. The zigzag and armchair B2CN nanotubes with the small diameter generally are semiconductors, and their band gaps decrease as the tube-radius increases. When the diameter of tubes is large enough, the four kinds of nanotubes may produce the electronic behavior transitions from semiconductor to metal. Owing to the electronic affinity difference among B, C, and N atoms, there are remarkable charge transfers from B to C and N atoms in B2CN nanostructures. The predicted dielectric and optical properties show that the zigzag and armchair B2CN nanotubes are the optical anisotropy with respect to light polarization, and their absorption spectra are sensitive to the chirality of tube.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/62103]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Liang, Jinxia,Tang, Shaobin,Cao, Zexing,et al. Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles[J]. http://dx.doi.org/10.1021/jp205847u,2011.
APA	Liang, Jinxia,Tang, Shaobin,Cao, Zexing,&曹泽星.(2011).Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles.http://dx.doi.org/10.1021/jp205847u.
MLA	Liang, Jinxia,et al."Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles".http://dx.doi.org/10.1021/jp205847u (2011).