Hydrogen passivation tunes edge magnetism in the ZMoS2NR with a sulfur vacancy

Abstract We performed density functional theory study on electronic structure, magnetic properties and stability of zigzag MoS 2 nanoribbons with a S vacancy (ZMoS 2 NRs-V S ) and considered their different edge passivation. The ZMoS 2 NR-V S systems are magnetic metals with ferromagnetic (FM) edge states. The magnetic moments are greatly influenced by the site of S vacancy and edge passivation because the vacancy and edge states significantly change the structure of the systems. Importantly, we can achieve distinct FM states such as both edge FM and single edge FM states in the ZMoS 2 NRs-V S by tuning edge passivated pattern. Additionally, edge passivation can not only tune the magnetism of the ZMoS 2 NRs-V S but also enhance their stability by eliminating dangling bonds. These interesting findings on the ZMoS 2 NRs may open the possibility of their application in nanodevices and spintronics.