Achieving half-metallicity in zigzag MoS₂ nanoribbon with a sulfur vacancy by edge passivation

We performed density functional theory calculations to investigate the electronic and magnetic properties of zigzag MoS₂ nanoribbons with a S vacancy (ZMoS₂NRs-V_S). The systems are all magnetic with magnetism concentrated on the edge Mo and S atoms. Interestingly, ZMoS₂NR-V_S can be tuned from metallicity to half-metallicity. Moreover, passivation of functional groups such as H, F, OH or NH₂ with a passivated concentration of 25% can not only provide half-metallicity in ZMoS₂NR-V_S but also enhance the stability of the system. These diverse electronic and magnetic properties might open great opportunities for MoS₂ materials in spintronics in the future. (paper)