Magnetism Engineering in MoS\(_{2}\) Monolayer Through Doping with Superhalogens

Abstract

In this work, doping with superhalogens I\(_{A}\)X\(_{2}\) and II\(_{A}\)X\(_{3}\) (I\(_{A}\) = Li and Na; II\(_{A}\) = Be and Mg; X = F and Cl) is proposed to modify the electronic and magnetic properties of MoS\(_{2}\) monolayer. Pristine monolayer is intrinsically non-magnetic semiconductor two-dimensional (2D) material with a direct band gap of 1.68 eV. MoS\(_{2}\)- and MoS\(_{3}\)-type multivacancies reduce this electronic parameter to 0.31 and 0.78 eV, respectively, preserving the non-magnetic nature. Meanwhile, the monolayer is significantly magnetized by doping with superhalogens, such that total magnetic moments between 0.93 and 0.96 \(\mu _{B}\) are obtained. The magnetic properties of the superhalogens-doped MoS\(_{2}\) 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 MoS\(_{2}\) 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 BeCl\(_{3}\) 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 MoS\(_{2}\) monolayer towards applications in spintronic devices.