Electric field effect on the magnetic properties of zigzag MoS₂ nanoribbons with different edge passivation

Electrical control of magnetic exchange coupling interactions is central to designing magnetic materials. In this study, we performed density functional theory calculations to investigate the magnetic spin configuration, magnetic moment, and magnetic coupling strength of zigzag MoS₂ nanoribbons (zMoS₂NRs) with different edge passivation, that is, pristine (Pristine), hydrogen termination (H-tem), sulfur termination (S-term), and sulfhydryl termination (SH-term). Further, we investigated the influence of an external electric field (F_Ext) on the magnetic properties. Pristine and H-term showed an AFM ground configuration with considerably weak magnetic coupling strength while S-term and SH-term showed a single edge FM ground configuration in the absence of the electric field. When the external electric field was applied, the positive field intensified the original spin configuration, thus increasing the magnetic moment of the system while the negative field weakened the original spin configuration, thus decreasing the magnetic moment and further reversed the spin configuration from AFM to FM and vice versa in most systems. The magnetic coupling strength of the system increased for both Pristine and H-term regardless of the direction of the field. However, the extent of increase was much higher in Pristine due to the existence of relatively easily transferable dangling electrons compared with the constrained electrons of H-term restricted to chemical bonds. Our results demonstrate a possibility of reversible spin control from AFM to FM and vice versa by applying an electric field and the enhancement of the magnetic coupling strength of zMoS₂NRs.