Based on the calculation using first-principles, we discussed adjustment for electronic properties of the GaN/graphene/WS2 trilayer vdW heterostructure by doping and biaxial strain. Mg or Se doping can regulate the band gap of the GaN/graphene/WS2 trilayer vdW heterostructure and achieve p-type or n-type dopant in graphene and the trilayer heterostructure system. Band gap decreases with the increase in positive strain, and a p-type Schottky barrier is always maintained. As the negative strain increases, the band gap reaches its maximum at ε = − 3% and then gradually decreases. And after |ε| ≥ | − 5|%, it changes to an indirect band gap. When |ε| ≥ | − 7|%, the Schottky contact type changes from p-type to n-type. Electrons are transferred from GaN layer to graphene and WS2 layer, and transfer increases with the increase in strain from negative to positive. More electrons are transferred to WS2 with positive strain, and more electrons are transferred to graphene with negative strain. The results will provide valuable information for the design of trilayer Schottky devices.

中文翻译：

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掺杂和双轴应变对 GaN/石墨烯/WS2 三层 vdW 异质结构电子特性的影响

基于使用第一性原理的计算，我们讨论了通过掺杂和双轴应变调整 GaN/石墨烯/WS2 三层 vdW 异质结构的电子特性。Mg或Se掺杂可以调节GaN/石墨烯/WS2三层vdW异质结构的带隙，在石墨烯和三层异质结构体系中实现p型或n型掺杂。带隙随着正应变的增加而减小，并且始终保持 p 型肖特基势垒。随着负应变的增加，带隙在 ε = − 3% 时达到最大值，然后逐渐减小。而在|ε|之后 ≥ | − 5|%，变为间接带隙。当|ε| ≥ | − 7|%，肖特基接触类型从 p 型变为 n 型。电子从 GaN 层转移到石墨烯和 WS2 层，并且转移随着应变从负增加到正增加而增加。更多的电子以正应变转移到 WS2，更多的电子以负应变转移到石墨烯。结果将为三层肖特基器件的设计提供有价值的信息。