LAUSR

Abstract The performance of the nanoelectronics devices is highly dependent on morphology of the defects and quality of low-dimensional materials. This paper reports magnetic and electronic properties of MoS2 monolayer with two kinds of antisite defects, which were obtained based on density functional theory. One Mo atom substituting one S atom (MoS) and the opposite condition (SMo) are focused. For MoS system, we find that the interactions between impurity Mo atom and its surrounding atoms are weak due to the metal character of Mo atom, leading to the appearance of dangling bonds. Thus, we obtained total magnetic moment of 2 μB in MoS system. On the contrary, the covalent bonds are formed between impurity S atom and its neighbors, leading to the nonmagnetic ground state of SMo system. The adsorption of six nonmetal elements H, B, C, N, O, F on defective MoS2 monolayer is also investigated. The total magnetic moment of 1μB can always be obtained when the adatoms H, B, N, F are used no matter which substrate is functionalized. The adsorption of C atom does not influence the magnetic behavior of the substrate. The nonmagnetic ground states of O-MoS and O-SMo systems are obtained.