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首页> 外文期刊>Physical review >Electron transport properties of sub-3-nm diameter copper nanowires
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Electron transport properties of sub-3-nm diameter copper nanowires

机译：直径小于3 nm的铜纳米线的电子传输特性

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摘要

Density functional theory and density functional tight binding are applied to model electron transport in copper nanowires of approximately 1- and 3-nm diameters with varying crystal orientation and surface termination. The copper nanowires studied are found to be metallic irrespective of diameter, crystal orientation, and/or surface termination. Electron transmission is highly dependent on crystal orientation and surface termination. Nanowires oriented along the [110] crystallographic axis consistently exhibit the highest electron transmission while surface oxidized nanowires show significantly reduced electron transmission compared to unterminated nanowires. Transmission per unit area is calculated in each case; for a given crystal orientation we find that this value decreases with diameter for unterminated nanowires but is largely unaffected by diameter in surface oxidized nanowires for the size regime considered. Transmission pathway plots show that transmission is larger at the surface of unterminated nanowires than inside the nanowire and that transmission at the nanowire surface is significantly reduced by surface oxidation. Finally, we present a simple model which explains the transport per unit area dependence on diameter based on transmission pathways results.
机译：密度泛函理论和密度泛函紧密键合应用于模拟直径约1和3纳米的铜纳米线中电子的传输，其中铜纳米线具有不同的晶体取向和表面终止。发现所研究的铜纳米线是金属的，而与直径，晶体取向和/或表面终止无关。电子传输高度依赖于晶体取向和表面终止。沿[110]结晶轴取向的纳米线始终显示出最高的电子传输率，而与未端接的纳米线相比，表面氧化的纳米线显示出​​明显降低的电子传输率。每种情况下均会计算单位面积的透射率；对于给定的晶体取向，我们发现该值随未端接的纳米线的直径而减小，但对于所考虑的尺寸范围，在很大程度上不受表面氧化纳米线直径的影响。传输路径图显示，未端接的纳米线表面的传输比纳米线内部的传输大，并且纳米线表面的传输被表面氧化显着降低。最后，我们提出了一个简单的模型，该模型基于传输路径结果解释了单位面积的传输量对直径的依赖性。

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