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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Transport properties of armchair graphene nanoribbon junctions between graphene electrodes
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Transport properties of armchair graphene nanoribbon junctions between graphene electrodes

机译:石墨烯电极之间的扶手椅石墨烯纳米带结的传输性质

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摘要

The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of the nanoribbon has been studied. Two regimes are highlighted: for a small applied bias transport takes place via tunneling and the length of the ribbon is the key parameter that determines the junction conductance; at a higher applied bias resonant transport through the HOMO and LUMO starts to play a more determinant role, and the transport properties depend on the details of the geometry (width and length) of the carbon nanoribbon. In the case of the thinnest ribbon it has been verified that a tilted geometry of the central phenyl ring is the most stable configuration. As a consequence of this rotation the conductance decreases due to the misalignment of the n orbitals between the phenyl ring and the remaining part of the junction. All the computed transmission functions have shown a negligible dependence on different saturations and reconstructions of the edges of the graphene leads, suggesting a general validity of the reported results.
机译:通过第一性原理量子传输计算研究了石墨烯电极之间的扶手椅石墨烯纳米带结的传输特性。首先,已经研究了传递函数对纳米带尺寸的依赖性。突出显示了两种状态:对于较小的施加偏压,通过隧道传输,带的长度是决定结电导的关键参数;在较高的应用偏压下,通过HOMO和LUMO的共振传输开始起更重要的作用,并且传输特性取决于碳纳米带的几何形状(宽度和长度)的细节。在最薄带的情况下,已经证实中心苯环的倾斜几何形状是最稳定的构型。由于该旋转,电导由于苯环和结的其余部分之间的n个轨道的未对准而降低。所有计算出的传递函数均显示出对不同饱和度和石墨烯引线边缘重建的依赖性可忽略不计,这表明所报道结果的总体有效性。

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