Tunable magnetism in nitride MXenes: consequences of atomic layer stacking

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 in 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 they may offer have not been explored until recently. In this work, we have combined these two less-explored aspects to examine the structure–property relationships in the field of magnetism. We find that in the family of M₂NT₂ (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.