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首页> 外文期刊>Physics Letters, A >Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties
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Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties

机译：扶手椅石墨烯纳米带中空位缺陷的原子模拟：稳定性，电子结构和电子传输性能

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摘要

Using the first principles calculations associated with nonequilibrium Green's function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon-triple heptagon (555-777) defect in the defective AGNR is energetically more favorable than the pentagon-octagon-pentagon (5-8-5) defect. Our calculated results reveal that both 5-8-5-like defect and 555-777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect.
机译：使用与非平衡格林函数相关的第一原理计算，我们研究了在存在空位缺陷的情况下有缺陷的扶手椅石墨烯纳米带（AGNR）的电子结构和量子传输性质。有缺陷的AGNR中的三重五边形-三重七边形（555-777）缺陷在能量上比五边形-八边形-五边形（5-8-5）缺陷更有利。我们的计算结果表明，AGNR中的5-8-5类缺陷和555-777类缺陷均可改善电子传输。可以预见，有缺陷的AGNRs可能在运输行为中表现出较大范围的变化，这在很大程度上取决于空位缺陷的分布。

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