Abstract Metallic 1T′-MoS2 monolayers are predicted to be efficient hole injection contacts for nanoelectronic devices composed of 2H-MoS2 monolayers. The layer number can affect the physical properties of two-dimensional materials. In this paper, the dependence of the interfacial properties of 1T′/2H-MoS2 van der Waals (vdW) heterojunctions on the layer number was studied using density functional theory. The calculation results show that 1T′-MoS2 forms p-type contacts with 2H-MoS2, and the p-type Schottky barrier height (SBH) is between -75 and 30 meV and depends on the number of 1T′-/2H-MoS2 layers. Thus, the efficiency of 1T′-MoS2 as a hole injection contact for 2H-MoS2 can be tuned by the layer number. This work provides a method for tuning the contact-resistance in nanodevices composed of 2H-MoS2.

中文翻译：

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界面性质对 1T'/2H-MoS2 范德华异质结构层数的依赖性

摘要 金属 1T'-MoS2 单层被预测为由 2H-MoS2 单层组成的纳米电子器件的有效空穴注入接触。层数会影响二维材料的物理特性。在本文中，使用密度泛函理论研究了 1T'/2H-MoS2 范德华 (vdW) 异质结的界面性质对层数的依赖性。计算结果表明，1T'-MoS2 与 2H-MoS2 形成 p 型接触，p 型肖特基势垒高度（SBH）在 -75 到 30 meV 之间，取决于 1T'-/2H-MoS2 的数量层。因此，可以通过层数调整 1T'-MoS2 作为 2H-MoS2 空穴注入接触的效率。这项工作提供了一种调节由 2H-MoS2 组成的纳米器件的接触电阻的方法。