Investigating structural, electronic, magnetic, and optical properties of Co-doped and Co-X (X = Fe, Mn) co-doped MoS 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 MoS. Result demonstrates that pure MoS is nonmagnetic, while Co and Co-Fe/Mn co-doping brings magnetism into MoS with magnetic moment values of 0 [Formula: see text], 2.022 [Formula: see text], 3.906 [Formula: see text], and 3.643 [Formula: see text] respectively. d states of dopants and p-d hybridization bring significant improvements in electronic properties of MoS. 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 MoS and allied materials may further explore new avenues in sensing, artificial intelligence, and miniaturization of existing technology.