6,6,12-graphyne is found to be promising electronic materials in the field of nanoelectronic device. Previous studies have found that the 6,6,12-graphyne shows anisotropic current and negative differential resistance (NDR) and lithium (Li) decorated 6,6,12-graphyne has been found to be a potential hydrogen storage material. Herein, the electronic transport properties of Li decorated monolayer 6,6,12-graphyne are investigated via non-equilibrium Green’s function and the density functional theory. Compared with pristine 6,6,12-graphyne, our results demonstrate that Li enhances electronic transport properties of monolayer 6,6,12-graphyne. In details, the band structure and density of states of Li decorated 6,6,12-graphyne move toward the low energy region clearly, and the energy bands transform from zero band gap semiconductor to metallic properties after Li decorating. In addition, the corresponding two-electrode device models also exhibit anisotropy in electron transport. Remarkably, the current response in low bias region is significantly enhanced about one order of magnitude. Moreover, the NDR effect of Li decorated 6,6,12-graphyne is significantly enhanced and the NDR effect of zigzag models is more remarkable. This work demonstrates the electronic transport properties of Li decorated 6,6,12-graphyne, which can be further applied for novel nanoelectronic devices based on monolayer 6,6,12-graphyne.

6,6,12-石墨烯被发现是纳米电子器件领域中很有前途的电子材料。先前的研究发现，6,6,12石墨烯显示出各向异性电流和负微分电阻（NDR），而锂（Li）修饰的6,6,12石墨烯被发现是一种潜在的储氢材料。本文中，通过非平衡格林函数和密度泛函理论研究了锂修饰的单层6,6,12-石墨烯的电子输运性质。与原始的6,6,12-石墨烯相比，我们的结果表明，Li增强了单层6,6,12-石墨烯的电子传输性能。详细地讲，Li修饰的6,6,12-石墨烯的能带结构和态密度明显地向低能区域移动，Li修饰后，能带从零带隙半导体转变为金属性能。另外，相应的两电极器件模型在电子传输中也表现出各向异性。值得注意的是，低偏置区域的电流响应显着提高了一个数量级。此外，Li修饰的6,6,12-石墨烯的NDR作用显着增强，而之字形模型的NDR作用更显着。这项工作证明了锂修饰的6,6,12-石墨烯的电子传输性能，可以进一步应用于基于单层6,6,12-石墨烯的新型纳米电子器件。低偏置区域的电流响应显着提高了一个数量级。此外，Li修饰的6,6,12-石墨烯的NDR作用显着增强，而之字形模型的NDR作用更显着。这项工作证明了锂修饰的6,6,12-石墨烯的电子传输性能，可以进一步应用于基于单层6,6,12-石墨烯的新型纳米电子器件。低偏置区域的电流响应显着提高了一个数量级。此外，Li修饰的6,6,12-石墨烯的NDR作用显着增强，而之字形模型的NDR作用更显着。这项工作证明了锂修饰的6,6,12-石墨烯的电子传输性能，可以进一步应用于基于单层6,6,12-石墨烯的新型纳米电子器件。