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September 19, 2025Open Access

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

Key Points

The study demonstrates how transition-metal doping modifies magnetic behavior in TiS2, enhancing its functionality.
Using density functional theory, findings indicate that vanadium generates standard exchange, while chromium and manganese induce RKKY interactions.
The research highlights the implications of dopant selection on the magnetic exchange in low-dimensional materials.
Understanding these interactions may enable advancements in the design of energy-efficient spintronic devices.

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.

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