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

Abstract

We performed density functional theory calculations to investigate the electronic and magnetic properties of zigzag MoS2 nanoribbons with a S vacancy (ZMoS2NRs-VS). The systems are all magnetic with magnetism concentrated on the edge Mo and S atoms. Interestingly, ZMoS2NR-VS 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-VS 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.