Electronic properties of graphene nanoribbon doped by boron/nitrogen pair: a first-principles study

doi:10.1088/1674-1056/21/2/027102

Abstract By using the first-principles calculations, the electronic properties of graphene nanoribbon (GNR) doped by boron/nitrogen (B/N) bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.

Keywords: graphene nanoribbons boron/nitrogen pairs doping electronic properties first-principles

Received: 01 July 2011
Revised: 17 September 2011
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.20.Tx	(Fullerenes and related materials; intercalation compounds)
	71.55.-i	(Impurity and defect levels)

Fund: Project supported by the Science and Technology Program of Hunan Province, China (Grant No. 2010DFJ411), the Natural Science Foundation of Hunan Province, China (Grant No. 11JJ4001), and the Fundamental Research Funds for the Central Universities, China (Grant No. 201012200053).

Corresponding Authors: Xu Hui,xuhui@csu.edu.cn;OuYang Fang-Ping,oyfp04@mails.tsinghua.edu.cn
E-mail: xuhui@csu.edu.cn;oyfp04@mails.tsinghua.edu.cn

Cite this article:

Xiao Jin(肖金), Yang Zhi-Xiong(杨志雄), Xie Wei-Tao(谢伟涛), Xiao Li-Xin(肖立新), Xu Hui(徐慧), and OuYang Fang-Ping(欧阳方平) Electronic properties of graphene nanoribbon doped by boron/nitrogen pair: a first-principles study 2012 Chin. Phys. B 21 027102

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Electronic properties of graphene nanoribbon doped by boron/nitrogen pair: a first-principles study

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