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

Abstract

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 atoms in the S atom side. It is found that the TM atoms substitution and adsorption do not destroy the stability of ML Janus MoSSe. Our calculations predict the magnetism could be induced in ML Janus MoSSe by the substitution of Cr, Mn, Fe, Co, and Ni atoms, respectively. However, for the adsorbed case, only Cr, Mn, Fe, and Co atoms could induce magnetism in the MoSSe substrate. We found that the band structures of Janus MoSSe can be efficiently modified by doping it with TM atoms (adsorbed or susbtitutionally located in the Janus MoSSe monolayer). Our investigation indicates that TM atoms-doped ML Janus MoSSe has a potential application for spintronics and optoelectronics.