The carbon-based van der Waals (vdW) heterostructures with metal-semiconductor (M-S) junction have shown great potential for nanodevices and optoelectronic applications; however, the Schottky barrier at interface restricts the injection efficiency of charges. Here, we systematically investigate the effect of the electronic field and biaxial strain on the electronic properties and the Schottky barrier height (SBH) of the PC₃/graphene(G) and PC₃H/G vdW heterostructures through first-principles calculations. The results show that the charge redistribution at interface leads to a shift of the Fermi level, which determines the contact type and height of the Schottky barrier. Moreover, the contact type could be tuned from p-type Schottky contact to Ohmic contact by electronic field or in-plane biaxial strain, thus obtaining highly efficient charge transfer. Most importantly, we demonstrate that hydrogenation of PC₃ is an effective strategy to partly screen the external electronic field, whereas more sensitive to strain for inducing the contact type transform and SBH variation of the PC₃H/G heterostructure. This work provides a promising to design novel carbon-based nonmetal vdW heterostructures and explore their potential applications in electronic and optoelectronic devices.

具有金属-半导体（MS）结的碳基范德华（vdW）异质结构在纳米器件和光电应用中显示出了巨大的潜力。然而，界面处的肖特基势垒限制了电荷的注入效率。在这里，我们系统地研究了电场和双轴应变对PC ₃ /石墨烯（G）和PC ₃的电子性能和肖特基势垒高度（SBH）的影响通过第一性原理计算得出H / G vdW异质结构。结果表明，界面处的电荷重新分布导致费米能级的移动，从而决定了肖特基势垒的接触类型和高度。此外，可以通过电场或面内双轴应变将接触类型从p型肖特基接触调整为欧姆接触，从而获得高效的电荷转移。最重要的是，我们证明PC _3的氢化是部分屏蔽外部电场的有效策略，而对应变更敏感，以诱导PC ₃ H / G异质结构的接触型转变和SBH变化。这项工作为设计新颖的基于碳的非金属vdW异质结构并探索其在电子和光电设备中的潜在应用提供了希望。