Tailoring spin waves in 2D transition metal phosphorus trichalcogenides via atomic-layer substitution

TL;DR

This study explores how atomic-layer substitution in 2D transition metal phosphorus trichalcogenides can significantly alter their magnetic properties, enhancing anisotropy and enabling new spin wave behaviors for magnonic applications.

Contribution

It introduces first-principles analysis of Janus monolayers based on MnPS3 and NiPS3, revealing how substitution modifies magnetic interactions and spin wave propagation.

Findings

Enhanced magnetic anisotropy in Janus layers

Emergence of large Dzyaloshinskii-Moriya interactions

Potential for tunable magnonic devices

Abstract

The family of two-dimensional (2D) van der Waals transition metal phosphorus trichalcogenides has received a renewed interest due to their intrinsic 2D antiferromagnetism, which proves them as unprecedented and highly tunable building blocks for spintronics and magnonics at the single-layer limit. Herein, motivated by the exciting potential of atomic-substitution demonstrated in Janus transition metal dichalcogenides, we investigate the crystal, electronic and magnetic structure of selenized Janus monolayers based on MnPS$_3$ and NiPS$_3$ from first-principles. In addition, we calculate the magnon dispersion and perform real-time real-space atomistic dynamic simulations to explore the propagation of spin waves in MnPS$_3$, NiPS$_3$, MnPS$_{1.5}$Se$_{1.5}$ and NiPS$_{1.5}$Se$_{1.5}$. Our calculations predict a drastic enhancement of magnetic anisotropy and the emergence of large Dzyaloshinskii-Moriya interactions, which arises from the induced broken inversion symmetry in the 2D Janus layers. These results pave the way to the development of Janus 2D transition metal phosphorus trichalcogenides and highlight their potential for magnonic applications.