Tuning magnetic and optical properties in As–Ge (Si) co-doped MoS2 monolayer by defect-defect interaction

Abstract

Abstract Modulating magnetic properties in monolayer MoS2 is important for the applications in spintronics and magnetism devices. In this work, we have studied the electronic, magnetic and optical properties of co-doped monolayer MoS2 with As–Ge (Si) doping on S surfaces through the first-principle calculations. Our results show that the magnetic properties of monolayer MoS2 can be tuned effectively by the distance of co-doped atoms. The projected density of state and the charge transfer demonstrate the interaction and superexchange coupling between As and Ge (Si) atoms are the key factor in the magnetic properties of co-doped structures. Furthermore, it is found that co-doping can also induce spin-polarized optical properties in low-energy region, which makes the co-doped MoS2 attractive candidates for spin-polarized photoelectric device applications.