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

M. Junaid Iqbal Khan*, Juan Liu, Abid Latif, Iqra Majeed, Hamid Ullah, Mazia Asghar, Javed Ahmad

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number310
JournalJournal of Molecular Modeling
Volume28
Issue number10
DOIs
Publication statusPublished - Oct 2022

Keywords

  • Co doping
  • Co-Fe/Mn co-doping
  • Density of states
  • Molybdenum disulfide (MoS)
  • Optical properties

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