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

Chinese Physics B 2012年第2期21卷 450-456页

作者： Xiao Jin Yang Zhi-Xiong Xie Wei-Tao Xiao Li-Xin Xu Hui OuYang Fang-Ping School of Physics Science and Technology Central South UniversityChangsha 410083China School of Physics and State Key Laboratory for Artificial Microstructure and Mesoscopic Physics Peking UniversityBeijing 100871China State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China

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

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Coherent Spin Transport Through a Six-Coordinate FeN6 Spin-Crossover Complex with Two Di erent Spin Configurations

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Chinese Journal of Chemical Physics 2019年第5期32卷 579-585页

作者： Yue Gu Jing Huang Yu-jie Hu Qun-xiang Li Department of Chemical Physics University of Science and Technology of China Hefei 230026 China School of Materials and Chemical Engineering Anhui Jianzhu University Hefei 230601 China Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Tech- nology of China Hefei 230026 China

Due to the magnetic bistability, single-molecule spin-crossover (SCO) complexes have been considered to be the most promising building blocks for molecular spintronic devices. Here, we explore the SCO behavior and coherent spin transport properties of a six-coordinate FeN6 complex with the low-spin (LS) and high-spin (HS) states by performing extensive first-principles calculations combined with non-equilibrium Green’s function technique. Theoretical results show that the LS$HS spin transition via changing the metal-ligand bond lengths can be realized by external stimuli, such as under light radiation in experiments. According to the calculated zero-bias transmission coefficients and density of states as well as the I-V curves under small bias voltages of FeN6 SCO complex with the LS and HS states sandwiched between two Au electrodes, we find that the examined molecular junction can act as a molecular switch, tuning from the OFF (LS) state to the ON (HS) state. Moreover, the spin-down electrons govern the current of the HS molecular junction, and this observed perfect spin-filtering effect is not sensitive to the detailed anchoring structure. These theoretical findings highlight this examined six-coordinate FeN6 SCO complex for potential applications in molecular spintronics.

关键词： Transport Molecular switch Spin-filtering Electronic structure firstprinciples

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