Hydrogenation-induced edge magnetization in armchair MoS2 nanoribbon and electric field effects

Abstract

We performed density functional theory study on the electronic and magnetic properties of armchair MoS2 nanoribbons (AMoS2NR) with different edge hydrogenation. Although bare and fully passivated AMoS2NRs are nonmagnetic semiconductors, it was found that hydrogenation in certain patterns can induce localized ferromagnetic edge state in AMoS2NRs and make AMoS2NRs become antiferromagnetic semiconductors or ferromagnetic semiconductors. Electric field effects on the bandgap and magnetic moment of AMoS2NRs were investigated. Partial edge hydrogenation can change a small-sized AMoS2NR from semiconductor to metal or semimetal under a moderate transverse electric field. Since the rate of edge hydrogenation can be controlled experimentally via the temperature, pressure and concentration of H2, our results suggest edge hydrogenation is a useful method to engineer the band structure of AMoS2NRs.