Edge passivation induced single-edge ferromagnetism of zigzag MoS2 nanoribbons

Abstract

We performed density functional theory study on electronic structure, magnetic properties and stability of zigzag MoS2 nanoribbons (ZMoS2NRs) with and without oxygen (O) passivation. The bare ZMoS2NRs are magnetic metal with ferromagnetic edge states, edge passivation decreases their magnetism because of the decrease of edge unsaturated electrons. Obviously, the electronic structure and magnetic properties of ZMoS2NRs greatly depend on edge states. When both edges are passivated by O atoms, ZMoS2NRs are nonmagnetic metals. When either edge is passivated by O atoms, the systems exhibit single-edge ferromagnetism and magnetism concentrates on the non-passivated edge. Edge passivation can not only tune the magnetism of ZMoS2NRs, but also enhance their stability by eliminating dangling bonds. These interesting findings on ZMoS2NRs may open the possibility of their application in nanodevices and spintronics.