Issue 44, 2022

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

Abstract

The family of two-dimensional (2D) van der Waals transition metal phosphorus trichalcogenides has received 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 by Janus transition metal dichalcogenides, we investigated the crystal, electronic and magnetic structures of selenized Janus monolayers based on MnPS3 and NiPS3 from first-principles. In addition, we calculated the magnon dispersion and performed real-time real-space atomistic dynamic simulations to explore the propagation of spin waves in MnPS3, NiPS3, MnPS1.5Se1.5 and NiPS1.5Se1.5. Our calculations predict a drastic enhancement of magnetic anisotropy and the emergence of large Dzyaloshinskii–Moriya interactions, which arise from the induced broken inversion symmetry in the 2D Janus layers. These results pave the way for the development of Janus 2D transition metal phosphorus trichalcogenides and highlight their potential for magnonic applications.

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

Supplementary files

Article information

Article type
Paper
Submitted
30 јул. 2022
Accepted
28 септ. 2022
First published
29 септ. 2022

Dalton Trans., 2022,51, 16816-16823

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

A. M. Ruiz, D. L. Esteras, A. Rybakov and J. J. Baldoví, Dalton Trans., 2022, 51, 16816 DOI: 10.1039/D2DT02482A

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