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 mu(B), 2.022 mu(B), 3.906 mu(B), and 3.643 mu(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.

Automated summary

In this study, first-principle calculations were used to investigate the properties of cobalt and Co-X (X = Fe, Mn) co-doped MoS2. The results showed that doping with Co and Co-Fe/Mn introduced magnetism into MoS2, resulting in a reduction in optical band gap. The enhanced absorption and conductivity, as well as decreased reflectivity, indicate the potential uses of these materials in optoelectronics, spintronics, magneto-optics, and photonics devices. The crossroads of MoS2 and allied materials may also explore new avenues in sensing, artificial intelligence, and miniaturization of existing technology.