While transition-metal diachalcogenides like MoS₂ are promising materials for future generations of miniaturized semiconductor devices, high contact resistance of the metal/MoS₂ junction is presently the largest barrier to their widespread adoption. Monolayer electrides, known as electrenes, are theorized to lower contact resistance when inserted at junctions of metals and 2D transition-metal dichalcogenide semiconductors through electron donation. A recent theoretical survey of di-alkaline earth pnictogen electrenes in copper/electrene/MoS₂ interfaces and gold/electrene/MoS₂ interfaces recommended Ca₂N for this application owing to its high surface charge. In this work, we will investigate the role of the metal in metal/Ca₂N/MoS₂ heterostructures using dispersion-corrected density-functional theory. The role of the metal in metal/MoS₂ interfaces will also be considered as a point of reference. Our results show that the metal plays a major role in determining the interface characteristics of metal/MoS₂ interfaces, but only a minor one in those of metal/Ca₂N/MoS₂ interfaces. We also demonstrate a shrinking of the MoS₂ band gap induced by interfaces with large charge transfer and poor honeycomb overlap of the component materials. Going forward, the choice of contact metals in metal/Ca₂N/MoS₂ interfaces can be one of sustainability and compatibility in semiconductor device manufacturing.

中文翻译：

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金属在金属/MoS2 和金属/Ca2N/MoS2 界面中的作用


虽然像 MoS₂ 这样的过渡金属泛辉是未来几代小型化半导体器件的有前途的材料，但金属/MoS₂ 结的高接触电阻是目前其广泛采用的最大障碍。单层电泳物，称为电泳物，理论上通过电子供体插入金属和 2D 过渡金属硫化物半导体的结点时，可以降低接触电阻。最近对铜/电石/MoS₂ 界面和金/电石/MoS₂ 界面中的二碱土镍原电石的理论调查推荐将 Ca₂N 用于此应用，因为它的表面电荷高。在这项工作中，我们将使用色散校正密度泛函理论研究金属在金属/Ca₂N/MoS₂异质结构中的作用。金属在金属/MoS₂ 界面中的作用也将被视为一个参考点。结果表明，金属在决定金属/MoS₂ 界面特性方面起主要作用，但在金属/Ca₂N/MoS₂ 界面中起次要作用。我们还证明了由组件材料具有大电荷转移和不良蜂窝重叠的界面引起的 MoS₂ 带隙收缩。展望未来，金属/Ca₂N/MoS₂ 接口中接触金属的选择可能是半导体器件制造的可持续性和兼容性之一。