Abstract Graphene-based van der Waals (vdW) heterojunction has attracted increasing attention in the field of optoelectronics, nanoelectronics, and spintronics. The tunability of Schottky barrier height (SBH) formed in such kind of heterojunction is rather of significance for practical applications. In this study, based on first-principles calculations, we have systematically investigated the electronic structures and interfacial characteristics of graphene/As2S3 heterojunction. The results show the intrinsic electronic properties of the corresponding individual counterparts are preserved after contacting. The Bader charge analysis indicates the transferred amounts of electrons from As2S3 to graphene increasing with the decrease of interlayer distance. Consequently, the Schottky contact will be tuned from n-type into p-type once the interlayer distance is lower than 2.78 A. Our findings imply that the SBH is controllable, which is highly desirable in the nano-electronic devices.

中文翻译：

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石墨烯和 As2S3 的范德华异质结构：通过垂直应变调整肖特基势垒高度

摘要 基于石墨烯的范德华（vdW）异质结在光电子学、纳米电子学和自旋电子学领域引起了越来越多的关注。在这种异质结中形成的肖特基势垒高度（SBH）的可调性对于实际应用具有相当重要的意义。在这项研究中，基于第一性原理计算，我们系统地研究了石墨烯/As2S3 异质结的电子结构和界面特性。结果表明，接触后相应的单个对应物的固有电子特性得以保留。Bader 电荷分析表明电子从 As2S3 到石墨烯的转移量随着层间距离的减小而增加。最后，