Recently, the assembly of van der Waals heterostructures (vdWH) has proved to be an effective strategy to alter the properties and enhance the functionality of multifunctional devices based on 2D materials. Herein, first‐principles calculations are employed to construct the / vdWH, exploring its electronic properties, contact characteristics, and the impact of electric gating. The / vdWH is predicted to be structurally, thermally, and mechanically stable. The / vdWH leads to a reduction in the bandgap compared to the constituent components, potentially enhancing optical absorption. Furthermore, the / heterostructure forms the type‐II band alignment, localizing electrons and holes predominantly in the and layers, respectively. Such type‐II / heterostructure makes it promising candidate for the optoelectronic devices, benefiting from the spatial separation of photogenerated electron‐hole pairs. Notably, the electronic properties and contact characteristics of the / vdWH are controllable under electric gating. The negative electric gating facilitates to a transformation from type‐II to type‐I band alignment, while the positive electric field induces a shift from semiconductor to metal in the / vdWH. This findings can provide valuable insights into the fundamental aspects that contribute to the exceptional performance observed in / vdWH toward high‐performance multifunctional devices.

中文翻译：

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II 型 HfS2${\rm HfS}_2$/MoS2${\rm MoS}_2$ 范德华异质结构的可调电子特性和接触性能

最近，范德华异质结构（vdWH）的组装已被证明是改变基于二维材料的多功能器件的性能和增强其功能的有效策略。在此，采用第一性原理计算来构建/vdWH，探索其电子特性、接触特性和电选通的影响。 / vdWH 预计在结构、热和机械上稳定。与组成成分相比，/vdWH 导致带隙减小，从而可能增强光吸收。此外，/异质结构形成II型能带排列，将电子和空穴分别主要定位在层和层中。这种 II 型/异质结构使其成为光电器件的有希望的候选者，受益于光生电子空穴对的空间分离。值得注意的是，/vdWH 的电子特性和接触特性在电选通下是可控的。负电门控有利于从II型到I型能带排列的转变，而正电场则导致/vdWH中从半导体到金属的转变。这一发现可以为 /vdWH 中观察到的高性能多功能设备的卓越性能的基本方面提供有价值的见解。