Spin-dependent metallic properties of a functionalized MoS \u3c inf\u3e 2 monolayer

© The Royal Society of Chemistry 2016. Stability and electronic properties of a two-dimensional MoS2 monolayer functionalized with atomic wires of Fe and Co are investigated using density functional theory. The binding energy of the atomic wires of Fe and Co on MoS2 is noticeably higher relative to that calculated for the BN (0001) surface. The pristine monolayer is non-magnetic and semiconducting, and its functionalization makes the system magnetic and metallic. This is due to mainly the presence of a finite density of states associated with Fe or Co atoms in the vicinity of the Fermi level of the functionalized monolayer. Additionally, the spin-polarized character of the functionalized monolayer is clearly captured by the tunneling current calculated in the STM-like setup. We believe that the results form a basis for fabrication and characterization of such functionalized two-dimensional systems for applications at the nanoscale