Tuning the Magnetic Properties of Nonmetal-Adsorbed MoSe2 Monolayer by Normal Strain

The electronic and magnetic properties of MoSe2 monolayers with different nonmetals (B, C, F, N, and O) absorbed have been investigated by the ab initio method. Magnetism is observed in the cases of B, C, F, and N. Among these four magnetic systems, the B-, C-, and F-adsorbed systems are easily formed. Hence, we study the magnetic behavior in these three cases. Different magnetic behavior appears when normal strain is applied. Under normal strain, the magnetism becomes tunable except for the F adatom. Next, the magnetic interaction between two nonmetals X (X = B, C, and F) is explored. Interestingly, both ferromagnetic (FM) and antiferromagnetic (AFM) coupling are observed in the two-C-adsorbed system. Hence, we further study the magnetic interaction between two C adatoms under strain. Under tensile strain, the AFM interaction gradually disappears whereas the FM interaction remains the same. These results highlight some potential applications in MoSe2-based nanodevices.