Size-Dependent Stability of Nonhelical and Helical Copper Nanowires Using Density Functional Theory and Density-Functional-Based Tight-Binding Methods
发布时间：2025-04-30
点击次数：
- 发布时间：
- 2025-04-30
- 论文名称：
- Size-Dependent Stability of Nonhelical and Helical Copper Nanowires Using Density Functional Theory and Density-Functional-Based Tight-Binding Methods
- 发表刊物：
- Nanoscience and Nanotechnology Letters
- 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.
- 合写作者：
- C. He, X. L. Wu, and W. X. Zhang
- 卷号：
- Vol. 7
- 页面范围：
- 1–6,
- 是否译文：
- 否
- 发表时间：
- 2016-03-03