Prediction of directional magnetic-exchange coupling in Mn doped γ-InSe monolayer

Abstract

Ferromagnetic (FM) two-dimensional layered-materials have potential applications in modern electronic and spintronic devices. In this work, we found that the Mn-doped γ-InSe monolayer (Mn-InSe) is energetically favorable and exhibits energetic stable magnetic ground state. After doping, the Mn dopants repel each other indicating less tendency of clustering. The s,p–d hybridization between the Mn dopants and their neighboring matrix atoms results in splitting of energy levels near the Fermi level and appearance of band gap states. Two Mn dopants can form energetic stable FM interaction via a Mn-In-Se-Mn link which is highly anisotropic and directional dependent. Interestingly, the in-plane and out-of-plane electronic interaction between Se and Mn atoms could be conducted in different spin channels. Our results reveal the bond-directional dependence of magnetic-exchange coupling suggesting that Mn-InSe system is promising for applications in spintronic devices.