In-plane ordering and tunable magnetism in Cr-based MXenes

TL;DR

This study explores the tunable magnetic properties of Cr-based MXenes with in-plane ordering, showing their potential for practical magnetic applications through computational analysis of composition and surface functionalization effects.

Contribution

It introduces the concept of in-plane ordered Cr-based MXenes (i-MXenes) and demonstrates their tunable electronic and magnetic properties via Density Functional Theory calculations.

Findings

Magnetic ground states are highly sensitive to composition and structure.

Magnetic transition temperatures are comparable to established 2D magnets.

Surface functionalization significantly influences magnetic properties.

Abstract

MXene, the two-dimensional derivatives of MAX compounds, due to their structural and compositional flexibility, is an ideal family of compounds to study a number of structure-property relations. In this work, we have investigated the tunability of magnetic properties in Cr-based MXenes that have an in-plane ordering arising out of alloying Cr with another non-magnetic transition metal atom. Using Density Functional Theory based calculations we have explored the effects of composition and surface functionalisations on the electronic and magnetic properties of these in-plane ordered MXenes known as i-MXenes. We found that the electronic and magnetic ground states are quite sensitive to the structure and composition. This provides enough tunability in these compounds so that they can be used for practical applications. Our calculated results of magnetic transition temperatures and magnetic anisotropy energies are comparable to many a established two-dimensional magnets. These put together widen the prospect of these i-MXenes for multiple usage as magnetic devices making them attractive for further investigation.