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中文摘要：
采用第一性原理和非平衡格林函数方法，系统研究了含氮空位缺陷锯齿状石墨烯纳米条带的自旋极化输运特性．理论计算结果表明边界非对称的这类石墨纳米条带的基态具有铁磁性，由其构建的分子结中负微分电阻效应具有鲁棒性，是电极局域的态密度及依赖偏压的散射区-电极耦合作用结果．此外，在特定偏压区域还观察到几乎完美的自旋过滤效应．
英文摘要：
We explore the electronic and transport properties of zigzag graphene nanoribbons （GNRs） with nitrogen-vacancy defects by performing fully self-consistent spin-polarized density functional theory calculations combined with non-equilibrium Green＇s function technique. We observe robust negative di erential resistance （NDR） effect in all examined molecular junctions. Through analyzing the calculated electronic structures and the bias-dependent transmission coefficients, we find that the narrow density of states of electrodes and the bias-dependent effective coupling between the central molecular orbitals and the electrode subbands are responsible for the observed NDR phenomenon. In addition, the obvious di erence of the transmission spectra of two spin channels is observed in some bias ranges, which leads to the near perfect spin-filtering effect. These theoretical findings imply that GNRs with nitrogenvacancy defects hold great potential for building molecular devices.
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