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

Release Time:2025-04-30  Hits:

• Date:2025-04-30
• Title of Paper:Size-Dependent Stability of Nonhelical and Helical Copper Nanowires Using Density Functional Theory and Density-Functional-Based Tight-Binding Methods
• Journal:Nanoscience and Nanotechnology Letters
• Summary: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.
• Co-author:C. He, X. L. Wu, and W. X. Zhang
• Volume:Vol. 7
• Page Number:1–6,
• Translation or Not:No
• Date of Publication:2016-03-03