Spin-dependent metallic properties of a functionalized MoS2 monolayer

Abstract

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.