Formation and Magnetic Properties of Transition Metal Atomic Chains on Monolayer MoS2 Grain Boundaries: A First-Principles Study

Magnetic one-dimensional nanostructures show great potential in spintronics and can be used as basic building blocks for magnetic materials and devices with multiple functions. In this study, transition group atomic chains (V, Cr, Mn, Fe, Co, and Ni) are introduced into nonmagnetic MoS₂ with a 4|8ud-type grain boundary. Based on first-principles calculations, the V atomic chains show good thermodynamic stability and can self-assemble along the grain boundary direction. The formation of V, Cr, Mn, and Ni atomic chains can induce magnetism into a 4|8ud-type MoS₂ system through typical d-d and p-d interactions. This joint effect of transition metal doping and grain boundaries on the magnetism of monolayer MoS₂ is of great significance for exploring the electromagnetic properties of monolayer MoS₂ for the development of electronic devices.