Effects of 3d transition-metal doping on electronic and magnetic properties of MoS2 nanoribbons

The electronic and magnetic properties of MoS2 nanoribbons doped with 3d transitional metals (TMs) were investigated using first-principles calculations. Clean armchair MoS2 nanoribbons (AMoS(2)NRs) are nonmagnetic semiconductors whereas clean zigzag MoS2 nanoribbons (ZMoS(2)NRs) are metallic magnets. The 3d TM impurities tend to substitute the outermost cations of AMoS(2)NRs and ZMoS(2)NRs, which are in agreement with the experimental results reported. The magnetization of the 3d-TM-impurity-doped AMoS(2)NRs and ZMoS(2)NRs is configuration dependent. The band gap and carrier concentration of AMoS(2)NRs can be tuned by 3d-TM doping. Fe-doped AMoS(2)NRs exhibit ferromagnetic characteristics and the Curie temperature (T-C) can be tuned using different impurity concentrations. Co-doped ZMoS(2)NRs are strongly ferromagnetic with a T-C above room temperature.