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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (2): 27102-027102.doi: 10.1088/1674-1056/21/2/027102

肖金¹,杨志雄¹,谢伟涛¹,肖立新²,徐慧¹,欧阳方平¹ ³

收稿日期:2011-07-01 修回日期:2011-09-17 出版日期:2012-01-30 发布日期:2012-01-30
通讯作者: 徐慧,xuhui@csu.edu.cn;欧阳方平,oyfp04@mails.tsinghua.edu.cn E-mail:xuhui@csu.edu.cn;oyfp04@mails.tsinghua.edu.cn

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

Xiao Jin(肖金)^a), Yang Zhi-Xiong(杨志雄)^a), Xie Wei-Tao(谢伟涛)^a), Xiao Li-Xin(肖立新)^b), Xu Hui(徐慧)^a)†, and OuYang Fang-Ping(欧阳方平)^a)c)‡

a. School of Physics Science and Technology, Central South University, Changsha 410083, China;
b. School of Physics and State Key Laboratory for Artificial Microstructure and Mesoscopic Physics, Peking University, Beijing 100871, China;
c. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China

Received:2011-07-01 Revised:2011-09-17 Online:2012-01-30 Published:2012-01-30
Contact: 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
Supported by:
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).

摘要/Abstract

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.

Key words: graphene nanoribbons, boron/nitrogen pairs doping, electronic properties, first-principles

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.20.Tx (Fullerenes and related materials; intercalation compounds) 71.55.-i (Impurity and defect levels)

肖金, 杨志雄, 谢伟涛, 肖立新, 徐慧, 欧阳方平. [J]. 中国物理B, 2012, 21(2): 27102-027102.

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[J]. Chin. Phys. B, 2012, 21(2): 27102-027102.

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

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