Electronic and magnetic behaviors of lanthanide atoms intercalated G/MoS2 heterostructures: A first-principles study

Abstract

A two-dimensional vertical heterostructure is constructed by placing graphene (G) above MoS2 monolayer via the first-principles methods. The influences of lanthanide (Ln) atoms, including La, Ce, Pr, Nd, Pm, Sm, and Eu intercalated in the interlayer of G/MoS2 heterojunction are studied. The adsorption energies show that these lanthanide atoms can stably adsorb in the G/MoS2 heterojunction. The electronic and magnetic properties of G/MoS2 heterostructure can be modulated by intercalary lanthanide atoms. After intercalating Ln atoms, the band gap of G/MoS2 heterostructure transforms semiconductor to a metal. The considered systems are magnetic except for the La@G/MoS2 heterostructure. These results reveal that the Ln@G/MoS2 systems are potential application in the development of magnetic nanostructures.