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

Abstract

The electronic and magnetic properties of MoS₂ nanoribbons doped with 3d transitional metals (TMs) were investigated using first-principles calculations. Clean armchair MoS₂ nanoribbons (AMoS₂NRs) are nonmagnetic semiconductors whereas clean zigzag MoS₂ nanoribbons (ZMoS₂NRs) are metallic magnets. The 3d TM impurities tend to substitute the outermost cations of AMoS₂NRs and ZMoS₂NRs, which are in agreement with the experimental results reported. The magnetization of the 3d-TM-impurity-doped AMoS₂NRs and ZMoS₂NRs is configuration dependent. The band gap and carrier concentration of AMoS₂NRs can be tuned by 3d-TM doping. Fe-doped AMoS₂NRs exhibit ferromagnetic characteristics and the Curie temperature (T_C) can be tuned using different impurity concentrations. Co-doped ZMoS₂NRs are strongly ferromagnetic with a T_C above room temperature.