Density Functional Theory‐Based Ab Initio Investigation of Structural, Electronic, Magnetic, and Optical Properties of Mn‐X₆ (X = S, B, C, N, O) Cluster‐Doped MoS₂ Monolayer

Using first‐principles density functional theory, the impact of MnX 6 (X = S, B, C, N, O) cluster doping on the structural, electronic, magnetic, and optical properties of the MoS 2 monolayer is systematically investigated. The results indicate that all systems are more easily formed under Mo‐rich conditions compared to S‐rich conditions, with the MnO 6 ‐doped system being the most energetically preferred, exhibiting a formation energy of −15.826 eV. The introduction of MnX 6 clusters as dopants transforms the MoS 2 monolayer into magnetic materials: MnS 6 and MnO 6 yield magnetic semiconductors, while MnB 6 , MnC 6 , and MnN 6 produce magnetic half‐metals, making them promising candidates for spintronics applications. Furthermore, doping enhances the photoresponse by introducing a redshift in the absorption spectrum and improving absorption in both infrared and visible regions, particularly for the MnB 6 and MnC 6 ‐doped systems, making them suitable candidates for applications in infrared and visible light devices.