First-principle study for influence of normal strain on the magnetic properties of nonmetal adsorbed WSe2 monolayer

Abstract

In this work, the magnetic properties of the WSe2 monolayer with different nonmetals (B, C, F, N, and O) are studied by the ab initio calculations. Different behavior shows up by applying the normal strain. Under the normal strain, the magnetism becomes tunable except for the B and O adatoms. Then, the magnetic coupling between two nonmetals has been checked. A transformation from ferromagnetic (FM) to nonmagnetic (NM) has been observed in two F-adsorbed systems, which could be explained by the p–p hybridization mechanism. Our results provide a theoretical reference for the adsorption on the WSe2 surfaces.