Density functional theory calculations of NO molecule adsorption on monolayer MoS2 doped by Fe atom

Functionalization of MoS2 monolayer doped by the transition-metal Fe adatom (Fe–MoS2) and NO absorption on Fe–MoS2 has been investigated computationally using first-principles calculations based on the density functional theory. We found that the system of Fe–MoS2 remains a semiconductor, with spin polarization at the Fermi level. However, for the system with absorption of NO molecule on the surface of Fe–MoS2 monolayer, its spin polarization is turned over at the Femi level, which provides a promising material for spintronic sensors.