Density functional theory study of Fe adatoms adsorbed monolayer and bilayer MoS2 sheets

Functionalization of MoS2 sheet (monolayer and bilayer) by the adsorption of transition metal Fe adatom to its surface and interlayer has been investigated computationally using first-principles calculations based on the density functional theory. We found that the systems with absorption of Fe adatoms on the surfaces of both monolayer and bilayer MoS2 sheets are still semiconductors, without spin polarization at the Fermi level. However, for the system with absorption of Fe adatom in the interlayer of bilayer MoS2 sheet, its electronic structure exhibits half-metal behavior, with 100% spin polarization at the Femi level, which provides a promising material for spintronic devices.