Two-dimensional (2D) transition metal dichalcogenides with intrinsically passivated surfaces are promising candidates for ultrathin optoelectronic devices that their performance is strongly affected by the contact with the metallic electrodes. Herein, first-principle calculations are used to construct and investigate the electronic and interfacial properties of 2D MoTe₂ in contact with a graphene electrode by taking full advantage of them. The obtained results reveal that the electronic properties of graphene and MoTe₂ layers are well preserved in heterostructures due to the weak van der Waals interlayer interaction, and the Fermi level moves toward the conduction band minimum of MoTe₂ layer thus forming an n type Schottky contact at the interface. More interestingly, the Schottky barrier height and contact types in the graphene-MoTe₂ heterostructure can be effectively tuned by biaxial strain and external electric field, which can transform the heterostructure from an n type Schottky contact to a p type one or to Ohmic contact. This work provides a deeper insight look for tuning the contact types and effective strategies to design high performance MoTe₂-based Schottky electronic nanodevices.

具有本质钝化表面的二维（2D）过渡金属二硫属化物是超薄光电器件的有希望的候选者，因为它们的性能受到与金属电极的接触的强烈影响。在此，通过第一性原理计算，充分利用与石墨烯电极接触的2D MoTe ₂的电子和界面特性，并对其进行了构建和研究。所得结果表明，由于弱的范德华层间相互作用，石墨烯和MoTe ₂层的电子性质在异质结构中得到了很好的保留，并且费米能级向MoTe ₂层的导带最小值移动，从而形成n型肖特基接触在界面上。更有趣的是，石墨烯-MoTe ₂异质结构中的肖特基势垒高度和接触类型可以通过双轴应变和外部电场有效调节，从而可以将异质结构从n型肖特基接触转变为p型接触或欧姆接触。这项工作为调整接触类型和设计高性能 MoTe ₂肖特基电子纳米器件的有效策略提供了更深入的见解。