While n‐type behavior appears to be more common in as‐prepared two‐dimensional (2D) transition metal dichalcogenides (TMDCs), substitutional doping with electron accepting atoms is typically required to tune the conductivity to p‐type in order to facilitate their potential application in different devices. Herein, a systematic study is reported on the equivalent electrical “doping” effect of single sulfur vacancies (V_1S) in monolayer WS₂ and MoS₂ by studying the interface interaction of WS₂–Au and MoS₂–Au contacts. Based on the first principles calculations, it is found that the V_1S can significantly alter the semiconductor behavior of both monolayer WS₂ and MoS₂ so that they can exhibit the character of electron acceptor (p‐type) as well as electron donor (n‐type) when they are contacted with gold. For relatively low V_1S densities (approximately <7% for MoS₂ and <3% for WS₂), the monolayer TMDC serves as electron acceptor. As the V_1S density increases beyond the threshold densities, the MoS₂ and WS₂ play the role of electron donor. The significant impact V_1S can have on monolayer WS₂ and MoS₂ may be useful for engineering its electrical behavior and offers an alternative way to tune the semiconductor TMDCs to exhibit either n‐type or p‐type behavior.

中文翻译：

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通过硫空位调整WS2和MoS2单层中的电导类型

尽管在制备的二维（2D）过渡金属二硫化二碳（TMDC）中n型行为似乎更常见，但通常需要用电子接受原子进行取代掺杂以将电导率调整为p型，以促进其势能在不同设备上的应用程序。本文中，通过研究WS ₂ –Au和MoS ₂ –Au接触的界面相互作用，对单层WS ₂和MoS ₂中单硫空位（V _1S）的等效电“掺杂”效应进行了系统研究。根据第一个原理计算，发现V _1S可以显着改变单层WS ₂和MoS ₂的半导体性能，因此当它们与金接触时，它们可以表现出电子受体（p型）和电子给体（n型）的特性。对于相对较低的V _1S密度（MoS ₂约为<7％，WS ₂约为< 3％），单层TMDC用作电子受体。当V _1S密度增加到超过阈值密度时，MoS ₂和WS ₂发挥电子给体的作用。V _1S可能对单层WS ₂和MoS ₂产生重大影响可能对于工程化其电学行为很有用，并提供了一种替代方法来调节半导体TMDC以表现出n型或p型行为。