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Electronic properties of graphene nanoribbon doped by boron/nitrogen pair: a first-principles study |
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| Authors: | Xiao Jin Yang Zhi-Xiong Xie Wei-Tao Xiao Li-Xin Xu Hui and OuYang Fang-Ping |
| Institution: | School of Physics Science and Technology, Central South University, Changsha 410083, China;School of Physics Science and Technology, Central South University, Changsha 410083, China;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;School of Physics Science and Technology, Central South University, Changsha 410083, China;School of Physics Science and Technology, Central South University, Changsha 410083, China;State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China |
| 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 |
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