First-principles study on the magnetic properties of IB group transition metal-doped MoS2

Abstract

In this paper, a first-principles calculation method based on density functional theory is used to study the effect of substitutional doping of Au, Ag, and Cu at Mo site on the magnetic properties of the single-layer MoS2system. It is found that the Au, Ag, and Cu-doped systems can all exhibit ferromagnetic properties at room temperature. The calculation of defect formation energy and hybrid orbital theory confirms that the system can exist stably. After comparing the energy difference, it is concluded that the magnetic properties of the doped system are more stable in the spin-polarized state. The magnetic moment contributed by impurity atoms is limited. The Mo and S atoms near the impurity atoms are induced by the impurity atoms, and the magnetic moment of the system is mainly produced by this method. There is a ferromagnetic coupling between impurity atoms and surrounding Mo atoms.