Understanding the Magnetic Exchange Pathways of Transition-Metal-Doped Monolayer TiS2 Using First-Principles Calculations

Abstract

The ideal crystal symmetry of the 1T-TiS2 lattice results in a non-magnetic structure. However, recent studies have demonstrated that it may become magnetic upon substitution with transition-metal (TM) atoms. In this study, we examine the mechanisms and interactions that allow magnetic exchange through the TiS2 matrix. Using density functional theory, we model the substitutional TM-doped TiS2 (TM = V, Cr, or Mn) system with varying spatial distances to examine the effects on the magnetic exchange. Since pristine 1T-TiS2 is weakly semiconducting, there is a possibility that the introduction of metallic atoms may induce an RKKY-like interaction. We find that the substitution of vanadium produces a standard exchange through the orbital interactions. However, the introduction of chromium and manganese may generate RKKY interactions with the conduction electrons. Overall, a more comprehensive understanding of how different dopants affect magnetic behavior and communicate through the lattice can enable the design of spintronic devices, which offer the potential for more energy-efficient technologies and a deeper understanding of low-dimensional systems.