Van der Waals (vdW) heterostructures of two-dimensional materials have attracted significant attention owing to their potential applications in electronics, optics, and catalysis. In this study, we investigated the energetics and electronic properties of vacancy defects in the vdW heterostructures of graphene and MoS₂, based on first-principles density functional theory calculations. The effects of the interlayer interactions modify the atomic and electronic configurations of the defects substantially. As a result, the formation enthalpy of the C vacancies decreases by 0.06–0.54 eV, while that of the S vacancies increases by 0.36–0.53 eV. Interestingly, in the heterostructure, the graphene layer with the C vacancy has a non-planar antiferromagnetic ground structure, which can be attributed to the effects of charge redistribution. In contrast, a competing ferromagnetic state has a planar graphene structure.

二维材料的范德华（vdW）异质结构因其在电子，光学和催化领域的潜在应用而备受关注。在这项研究中，我们研究了石墨烯和MoS ₂的vdW异质结构中空位缺陷的能级和电子性质。，基于第一原理密度泛函理论计算。层间相互作用的影响大大改变了缺陷的原子和电子构型。结果，C空位的形成焓降低了0.06-0.54 eV，而S空位的形成焓增加了0.36-0.53 eV。有趣的是，在异质结构中，具有C空位的石墨烯层具有非平面反铁磁接地结构，这可以归因于电荷重新分布的影响。相反，竞争铁磁态具有平面石墨烯结构。