Defect Design and Functionalization of Two Dimensional MoS₂ Structures via Defected Graphene Stamping

We propose a novel method to create vacancy defects on MoS₂ structures. The method is similar to a potato stamp process consists of creating vacancy defects on graphene layer and stamping to the MoS₂ surface. Based on nudged elastic band calculations we predict that sulfur atoms on the surface will diffuse into vacancy sites on the graphene. Separation of graphene layer will carry away diffused sulfur atoms leaving MoS₂ surface with sulfur vacancies. We carried molecular dynamics simulations with the ReaxFF reactive force field to test the potato stamp concept – and then functionalized the MoS₂ surface defects with epoxy molecules. We observed dissociation of epoxy molecules at the vacancy site as exposed metal atoms performed catalytic activity.