Magnetic properties of Mn-doped monolayer MoS2

We use first-principles method to investigate the crystal structure, electronic structure and magnetic properties of Mn-doped MoS2 monolayer (Mo0.75Mn0.25S2). The spin-up electron states exhibit metallic properties, while the spin-down electron states exhibit insulating properties, which indicates the half-metallic properties of Mo0.75Mn0.25S2 monolayer. The doping of Mn atoms leads to the strong ferromagnetism of the system with the coupling between dopant Mn 3d orbitals via Mo 4d and S 3p states. Under the generalized Bloch condition, we explore the dispersion relation of Mo0.75Mn0.25S2 between the spin-spiral energy E((q) over right arrow) and the wave vector ((q) over right arrow) . The exchange coupling coefficient J(i)(i = 1, 2, 3, 4) is obtained through the Heisenberg interaction (HBI) model. It is found that although the first nearest-neighbor J(1) plays an important role, the second-nearest-neighbor interaction exchange coupling coefficient J(2) is non-negligible. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

Using first-principles method, this study investigates the crystal structure, electronic structure, and magnetic properties of Mn-doped MoS2 monolayer, revealing its half-metallic properties and exploring the coupling mechanism between different spin states.