In this work, doping with superhalogens IAX2 and IIAX3 (IA = Li and Na; IIA = Be and Mg; X = F and Cl) is proposed to
modify the electronic and magnetic properties of MoS2 monolayer. Pristine monolayer is intrinsically non-magnetic semiconductor two-dimensional (2D) material with a direct band gap of 1.68 eV. MoS2- and MoS3-type multivacancies reduce this electronic parameter to 0.31 and 0.78 eV, respectively, preserving the non-magnetic nature. Meanwhile, the monolayer is signifcantly magnetized by doping with superhalogens, such that total magnetic moments between 0.93 and 0.96 휇B are obtained. The magnetic properties of the superhalogens-doped MoS2 systems are produced mainly by Mo and S atoms around the doping sites, where the contribution of superhalogens to the system magnetism is negligible. Moreover, the substitution of superhalogens also leads to the emergence of the magnetic semiconductor nature in MoS2 monolayer, whose spin-dependent band gaps are regulated by the doping-induced middle-gap energy states. Further, the Bader charge analysis indicates that the incorporated superhalogens attract charge from the host monolayer, except for BeCl3 that transfers a charge quantity of 0.22 e to the host monolayer. Our results may introduce the superhalogens as candidates to be employed in order to functionalize MoS2 monolayer towards applications in spintronic devices.