FIRST-PRINCIPLES STUDY OF ELECTRONIC AND OPTICAL PROPERTIES OF MAGNETIC DOPED MoS2 MONOLAYER

Using a recently developed noncollinear time-dependent density functional theory (TD-DFT) approach with optimally tuned, screened, and range-separated hybrid (OT-SRSH) functionals, we conduct a first-principles study on the electronic and optical properties of Co-, Ni-, and Fe-doped MoS₂ monolayers, focusing on the influence of magnetic doping on excitonic behavior. Our results indicate that transition metal doping in MoS₂ monolayers induces localized magnetic moments and impurity states near the Fermi level, thereby converting the nonmagnetic pristine MoS₂ into a spin-polarized system. In particular, Co-doped MoS₂ exhibits enhanced valley splitting and an increased exciton binding energy compared to pristine MoS₂, while Fe and Ni doping introduce unique spin configurations and influence optical transitions. The distinct electronic and excitonic properties imparted by each dopant highlight opportunities for tunable optoelectronic applications, contributing to the broader understanding of spintronics and valleytronics in two-dimensional materials.