Strain-modulation on electronic structures and magnetic properties of Fe doped monolayer 2H-MoS2: the first-principles calculation study

The first-principles calculation method is performed to explore the monolayer 2H-MoS2:Fe semiconductors with intrinsic ferromagnetism and strong ferromagnetic coupling by strain-modulation. In this study, we demonstrate that the biaxial strain can effectively regulate the distribution of local magnetic moment, magnetic coupling ground state types and strength. The studied results indicate that one FeMo dopant will bring 2 $$\mu_{{\text{B}}}$$ μ B local magnetic moment, which is not affected by strains in range of − 6~6%. However, electronic configuration, occupation and magnetic moment distribution are closely related to strains. Moreover, smaller compressive strain can effectively strengthen ferromagnetic interactions between two FeMo substitutions, and the most energy gains of ferromagnetic coupling reach to 153.9 meV under − 2% strain. However, the ferromagnetic ground state translates into antiferromagnetic one as strain in the range of − 6~ − 2.5%. The changes in magnetic moment and magnetic interaction originate from the competition between crystal-filed splitting and spin splitting under different strains. The theoretical results presented here predict that modulating the biaxial strain could be a very significant avenue to obtain intrinsic ferromagnetic 2H-MoS2:Fe semiconductors. Graphical abstract The effect of strain on the electronic structures and magnetic properties of Fe doped monolayer 2H-MoS2 were studied by first-principles calculations. We found that electronic configuration, occupancy and magnetic moment distribution are closely related to strains. Smaller compressive strain can effectively strengthen FM interactions between two FeMo substitutions, and the most energy gains of FM coupling up to 153.9 meV under − 2% strain. However, the FM ground state translate into AFM one as strain in the range of − 6~− 2.5%. Our theoretical predictions highlight the important contribution of strain to electronic structures and magnetic properties, and present a valid avenue for the future design of high TC material in monolayer MoS2: Fe system.