Controlling magnetism of monolayer Janus MoSSe by embedding transition-metal atoms

By means of density functional theory-based spin polarized first-principles computations, we systematically investigate the stable geometry, total energy, magnetic and electronic properties of 3d transition metal (TM) atoms substituted and adsorbed on monolayer (ML) Janus MoSSe. We first identify the most stable binding sites and their corresponding total energies as well. The results show that the most stable adsorption site is above the Mo...