Tunable magnetism in Nitride MXenes:consequences of atomic layer stacking

TL;DR

This study uses DFT calculations to explore how stacking patterns in Nitride MXenes influence their electronic and magnetic properties, revealing tunability for potential magnetic device applications.

Contribution

It uncovers the significant impact of stacking arrangements on the magnetic and electronic properties of Nitride MXenes, a less-explored class of 2D materials.

Findings

Stacking patterns drastically alter magnetic ground states.

Electronic properties can be tuned by changing stacking configurations.

Structural symmetry influences magnetic and electronic behavior.

Abstract

We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of two-dimensional materials, have exhibited fascinating properties on several occasions, primarily due to their compositional flexibility. However, compared to Carbide MXenes, Nitride MXenes are much less explored. Moreover, the structural aspects of MXenes and the tunability it may offer have not been explored until recently. In this work, we have combined these two less-explored aspects to examine the structure-property relations in the field of magnetism. We find that in the family of M$_{2}$NT$_{2}$ (M=Sc, Ti, V, Cr, Mn; T=O, F) MXenes, the stacking of transition metal planes has a substantial effect on the ground state and finite temperature magnetic properties. We also find that the electronic ground states can be tuned by changing the stacking pattern in these compounds, making the materials appropriate for applications as magnetic devices. Through a detailed analysis, we have connected the unconventional stacking pattern-driven tunability of these compounds with regard to electronic and magnetic properties to the local symmetry, inhomogeneity (or lack of it) of structural parameters, and electronic structures.