Yang Wenhao, Chen Tong, Xie Luzhen, Yu Yang, Luo Cheng, Long Mengqiu
School of Energy and Mechanical Engineering, Energy Materials Computing Center, Jiangxi University of Science and Technology, Nanchang, 330013, People's Republic of China.
State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai, 200433, People's Republic of China.
Nanotechnology. 2023 Dec 8;35(8). doi: 10.1088/1361-6528/ad0f53.
The strong anisotropic electronic transport properties of the single-atom-thick material CoNCmonolayer hold immense importance for the advancement of the electronics industry. Using density functional theory combined with non-equilibrium Green's function systematically studied the electronic structural properties and anisotropic electronic transport properties of the CoNCmonolayer. The results show that Co, N, and C single-atom vacancy defects do not change the electronic properties of the CoNCmonolayer, which remains metallic. The pristine device and the devices composed of Co, N single-atom vacancy defects exhibit stronger electronic transport along the armchair direction than the zigzag direction, which exhibit strong anisotropy, and a negative differential resistance (NDR) effect can be observed. In contrast to the results mentioned above, the device with C single-atom vacancy defects only exhibits the NDR effect. Among them, the device with the N single-atom vacancy defect regime exhibits the strongest anisotropy, with an/of up to 7.95. Moreover, based on the strongest anisotropy exhibited by N single-atom vacancy defects, we further studied the influence of different sites of the N-atom vacancy on the electronic transport properties of the devices. The results indicate that N-1, N-2, N-3, N-12, N-23, N-123, N-1234, and N-12345 model devices did not change the high anisotropy and NDR effect of the device, and among them the N-1234 exhibits the strongest anisotropy, the/reaches 6.12. A significant NDR effect is also observed for the electronic transport along the armchair direction in these devices. However, the current gradually decreases as an increase of the number of N defects. These findings showcase the considerable potential for integration of the CoNCmonolayer in switching devices and NDR-based multifunctional nanodevices.
单原子厚材料CoNC单层的强各向异性电子输运特性对电子工业的发展具有极其重要的意义。利用密度泛函理论结合非平衡格林函数系统地研究了CoNC单层的电子结构特性和各向异性电子输运特性。结果表明，Co、N和C单原子空位缺陷不会改变CoNC单层的电子性质，其仍保持金属性。原始器件以及由Co、N单原子空位缺陷组成的器件沿扶手椅方向的电子输运比锯齿方向更强，表现出强各向异性，并且可以观察到负微分电阻（NDR）效应。与上述结果相反，具有C单原子空位缺陷的器件仅表现出NDR效应。其中，具有N单原子空位缺陷态的器件表现出最强的各向异性，高达7.95。此外，基于N单原子空位缺陷表现出的最强各向异性，我们进一步研究了N原子空位不同位置对器件电子输运特性的影响。结果表明，N-1、N-2、N-3、N-12、N-23、N-123、N-1234和N-12345模型器件没有改变器件的高各向异性和NDR效应，其中N-1234表现出最强的各向异性，高达6.12。在这些器件中，沿扶手椅方向的电子输运也观察到显著的NDR效应。然而，随着N缺陷数量的增加，电流逐渐减小。这些发现展示了CoNC单层在开关器件和基于NDR的多功能纳米器件集成方面的巨大潜力。
