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首页> 外文期刊>Nanoscience and Nanotechnology Letters >Size-Dependent Stability of Nonhelical and Helical Copper Nanowires Using Density Functional Theory and Density-Functional-Based Tight-Binding Methods
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Size-Dependent Stability of Nonhelical and Helical Copper Nanowires Using Density Functional Theory and Density-Functional-Based Tight-Binding Methods

机译：基于密度泛函理论和基于密度泛函的紧密结合方法的非螺旋和螺旋铜纳米线的尺寸依赖性稳定性

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摘要

The structural stability and electronic transport properties of Cu nanowires (Cu NWs) with diameter of 0.2-3.0 nm are reported for the future application in flexible displays and flexible solar cell. The density functional theory (DFT) and density-functional-based tight-binding (DFTB) approaches have been combined to systematically discover the ballistic transport and diffusive transport of ultrathin Cu NWs in the nanoscale. Because the electrical conductance is originally from both quantum and diffusive mechanisms, our DFT calculations firstly show that with the increasing of diameters, the quantum conduction (G) of both nonhelical and helical nanowires are increased. Secondly, our DFTB calculations reveal that as the diameter of nanowires increases above 2.1 nm, stability and diffusive transport properties of nonhelical are better than that of helical. It is further proved by comprehensively considering the results of the energy, density of states (DOS), transmission and electron potential properties.
机译：据报道，直径为0.2-3.0 nm的铜纳米线（Cu NWs）的结构稳定性和电子传输性能，将在未来的柔性显示器和柔性太阳能电池中得到应用。密度泛函理论（DFT）和基于密度泛函的紧密结合（DFTB）方法已被结合起来，系统地发现了纳米级超薄铜纳米线的弹道传输和扩散传输。由于电导率最初来自量子和扩散机制，因此我们的DFT计算首先表明，随着直径的增加，非螺旋和螺旋纳米线的量子导率（G）均增加。其次，我们的DFTB计算表明，随着纳米线直径增加到2.1 nm以上，非螺旋的稳定性和扩散传输特性要好于螺旋。通过综合考虑能量，态密度（DOS），传输和电子势能的结果进一步证明了这一点。

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