论文标题
二维金属/半导体过渡金属二核苷NBS2 // WSE2杂交界面的理论分析
Theoretical Analysis of a Two-Dimensional Metallic/Semiconducting Transition-Metal Dichalcogenide NbS2//WSe2 Hybrid Interface
论文作者
论文摘要
我们报告了与两个不同的过渡金属二核苷（TMDC）：NBS2和WSE2的单层厚外侧异质结构（LH）的第一原理理论研究。 NBS2 // WSE2 LH可以将其视为指导（NBS2）/半导体（WSE2）二维（2D）杂交异质结的原型示例。我们首先生成和验证NBS2 // WSE2 LH的现实原子模型，得出其带状结构，并将其进行片段分解和静电势分析，以提取该界面系统的简单但定量的模型。还研究了化学计量的波动模型，并发现没有改变定性图片。然后，我们进行电子传输模拟通过频段对准分析分析它们。我们得出的结论是，NBS2 // WSE2 LH似乎是一种强大的无缝面内2D模块化连接，用于在光电电子设备中潜在使用，而不是当前的微型化技术。
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a conducting(NbS2)/semiconducting(WSe2) two-dimensional (2D) hybrid heterojunction. We first generate and validate realistic atomistic models of the NbS2//WSe2 LH, derive their band structure and subject it to a fragment decomposition and electrostatic potential analysis to extract a simple but quantitative model of this interfacial system. Stoichiometric fluctuations models are also investigated and found not to alter the qualitative picture. We then conduct electron transport simulations analyze them via band alignment analysis. We conclude that the NbS2//WSe2 LH appears as a robust seamless in-plane 2D modular junction for potential use in opto-electronic devices going beyond the present miniaturization technology.
