Transition-metal doping induces the transition of electronic and magnetic properties in armchair MoS 2 nanoribbons

The electronic structure, magnetic properties and stability of transition-metal (TM) doped armchair MoS nanoribbons (AMoS NRs) with full hydrogen passivation have been investigated using density functional theory. The hydrogen passivated AMoS NRs are non-magnetic semiconductors, but TM doping can make the AMoS NRs display diverse characteristics (such as non-magnetic metal, magnetic semiconductor, non-magnetic semiconductor and semi-metal properties), in which a transition of the electronic and magnetic properties is observed. Electronic structure analysis shows that the magnetism of the TM-doped AMoS NRs is concentrated on the TM dopant and the edge Mo atoms, which mainly comes from the competition between the exchange splitting and crystal-field splitting. More importantly, Mn-doped AMoS NRs may be good candidates for spintronic devices due to their good ferromagnetism with long-range FM magnetic coupling, reliable Curie temperature and high stability. These interesting findings on AMoS NRs may open the possibility of their application in nanodevices and spintronic devices based on low-dimensional nanostructures.