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Size-Dependent Stability of Nonhelical and Helical Copper Nanowires Using Density Functional Theory and Density-Functional-Based Tight-Binding Methods

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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.
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Keywords: DFTB; NANOWIRE; TRANSPORT PROPERTIES

Document Type: Short Communication

Publication date: November 1, 2015

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  • Nanoscience and Nanotechnology Letters (NNL) is a multidisciplinary peer-reviewed journal consolidating nanoscale research activities in all disciplines of science, engineering and medicine into a single and unique reference source. NNL provides the means for scientists, engineers, medical experts and technocrats to publish original short research articles as communications/letters of important new scientific and technological findings, encompassing the fundamental and applied research in all disciplines of the physical sciences, engineering and medicine.
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