The structural, electronic and magnetic properties of bi-layered MoS2 with transition-metals doped in the interlayer

Abstract

We have carried out first-principles calculations and theoretical analysis to explore the structural, spin-polarized electronic and magnetic properties of bi-layered MoS₂ with transition-metal (TM) atoms (Cr, Mn, Fe, Co and Ni) doped in the interlayer. The charge density distribution indicates that the doping TM atoms and the nearest S atoms in the lower and upper planes display a clear covalent-bonding feature. The local moments of the doping TM atoms are smaller than the magnetic moments of their free states. Also, the spin polarization is found to be 100% at the Fermi level or HOMO level for interlayer doping with Cr, Mn, Fe and Co.