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

作　　者：Xiao Jin Yang Zhi-Xiong Xie Wei-Tao Xiao Li-Xin Xu Hui OuYang Fang-Ping 肖金;杨志雄;谢伟涛;肖立新;徐慧;欧阳方平(School of Physics Science and Technology,Central South University,Changsha 410083,China;School of Physics and State Key Laboratory for Artificial Microstructure and Mesoscopic Physics,Peking University,Beijing 100871,China;State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China)

机构地区：[1]School of Physics Science and Technology,Central South University,Changsha 410083,China [2]School of Physics and State Key Laboratory for Artificial Microstructure and Mesoscopic Physics,Peking University,Beijing 100871,China [3]State Key Laboratory of Powder Metallurgy,Central South University,Changsha 410083,China

出　　处：《Chinese Physics B》2012年第2期450-456,共7页中国物理B（英文版）

基　　金：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);the Fundamental Research Funds for the Central Universities,China (Grant No.201012200053)

摘　　要：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.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.

关 键 词：graphene nanoribbons boron/nitrogen pairs doping electronic properties firstprinciples 

分 类 号：O469[理学—凝聚态物理]