Using non-equilibrium Green’s function (NEGF) combined with the density functional theory (DFT) first-principles method, we perform a theoretical study for oligomeric phenylene ethynylenes (OPE) molecule sandwiched between different C₂N-h2D nanoribbon electrodes. The results point to the conclusion that the electronic transport properties of the devices depend greatly on the edge and width of the C₂N-h2D nanoribbon electrodes. A significant NDR effect can be observed for the molecular devices with armchair-edged C₂N-h2D and zigzag-edged C₂N-h2D nanoribbons electrodes when W=1.0, which suggests that C₂N-h2D nanoribbons have great potential in the field of molecular electronics.

使用非平衡格林函数（NEGF）结合密度泛函理论（DFT）第一性原理方法，我们对夹在不同C ₂ N- h 2D纳米带电极之间的低聚亚苯基乙炔（OPE）分子进行了理论研究。结果表明，器件的电子传输性能在很大程度上取决于C ₂ N- h 2D纳米带电极的边缘和宽度。当W = 1.0时，对于带有扶手椅状边缘C ₂ N- h 2D和锯齿状边缘C ₂ N- h 2D纳米带电极的分子器件，可以观察到显着的NDR效果。₂ N- h 2D纳米带在分子电子学领域具有巨大潜力。