Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS₂ for optoelectronic applications

We employ first-principle calculations to investigate structural, electronic, magnetic, and optical properties of cobalt and Co-X (X = Fe, Mn) co-doped MoS₂. Result demonstrates that pure MoS₂ is nonmagnetic, while Co and Co-Fe/Mn co-doping brings magnetism into MoS₂ with magnetic moment values of 0 μ _B, 2.022 μ _B, 3.906 μ _B, and 3.643 μ _B, respectively. d states of dopants and p-d hybridization bring significant improvements in electronic properties of MoS₂. Novelty of current work lies not only in origin of magnetism in the proposed materials but also in absorption spectra which show blueshift. We notice reduction in optical band gap with Co and Co-Fe/Mn co-doping. Enhanced absorption and conductivity with decrease in reflectivity illustrate potential uses of these materials for revolutionizing future of optoelectronics, spintronics, magneto-optics, and photonics devices. Moreover, crossroads of MoS₂ and allied materials may further explore new avenues in sensing, artificial intelligence, and miniaturization of existing technology.