Electronic and magnetic properties of transition metal embedded MoSe₂ monolayer and their gas adsorption

The structural, electronic, and magnetic properties of transition metal (Ag, Au, Fe, and Pt)-embedded MoSe₂ monolayers, as well as their gas adsorption characteristics for CO and NO molecules have been systematically investigated using density functional theory. The results reveal that the embedded transition metals can significantly alter the electronic and magnetic properties of the MoSe₂ monolayer. Specifically, Ag, Au, and Fe atoms induce magnetic behaviour in the nonmagnetic MoSe₂ surface, with Fe-embedded MoSe₂ exhibiting the highest magnetic moment. The adsorption of CO and NO molecules leads to further changes in the electronic structure and magnetic properties, with Fe-embedded MoSe₂ showing a transition from magnetic to nonmagnetic upon CO adsorption and Pt-embedded MoSe₂ becoming magnetic upon NO adsorption. These findings provide valuable insights for the design of spin-based devices and gas sensors.