School of Electronic and Optical Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu 210094, People's Republic of China.
New Energy Technology Engineering Laboratory of Jiangsu Province & School of Science, Nanjing University of Posts and Telecommunications, Nanjing, Jiangsu 210023, People's Republic of China.
Nanotechnology. 2023 Feb 17;34(18). doi: 10.1088/1361-6528/acb7fa.
The quantum transport properties of defective two-dimensional (2D) GeP semiconductor nanodevice consisting of typical point defects, such as antisite defect, substitutional defect, and Schottky defect, have been studied by using density functional theory combined with non-equilibrium Green's function calculation. The antisite defect has indistinctive influences on electron transport. However, both substitutional and Schottky defect have introduced promising defect state at the Fermi level, indicating the possibility of improvement on the carrier transport. Our quantitative quantum transport calculations of-behavior have revealed that the electrical characters are enhanced. Moreover, the P atom vacancy could induce significant negative differential resistance phenomenon, and the physical mechanism is unveiled by detailed analysis. The transfer characteristic properties could be prominently improved by substitutional defect and vacancy defect. Most importantly, we have proposed a computational design of GeP-based electronic device with improved electrical performance by introducing vacancy defect. Our findings could be helpful to the practical application of novel 2D GeP semiconductor nanodevice in future.
采用密度泛函理论与非平衡格林函数计算相结合的方法，研究了由典型点缺陷（如反位缺陷、替位缺陷和肖特基缺陷）组成的二维（2D）GeP 半导体纳米器件的量子输运性质。反位缺陷对电子输运的影响不明显。然而，替位和肖特基缺陷在费米能级处引入了有前途的缺陷态，表明载流子输运可能得到改善。我们对器件行为的定量量子输运计算表明，电特性得到了增强。此外，P 原子空位可以诱导显著的负微分电阻现象，通过详细分析揭示了其物理机制。替位缺陷和空位缺陷可以显著改善转移特性。最重要的是，我们通过引入空位缺陷，提出了一种基于 GeP 的电子器件的计算设计，以提高其电性能。我们的研究结果有助于未来新型二维 GeP 半导体纳米器件在实际应用中的发展。
