Robust Net Magnetic Moment in Janus V-Based Nitride MXenes: Insight from First-Principles Calculations.

Abstract

Two-dimensional materials with robust magnetic moments are of great interest to explore the exciting physics and applications of nanoscale spintronic devices. However, the antiferromagnetic (AFM) ground states often restrict the applications of symmetric MXenes. Herein, we proposed a kind of Janus structure for the V-based nitride MXene V2N with one V layer replaced by the Ti/Cr layer. In this work, we demonstrated from the first-principles calculations that although the AFM ground states are formed, the Janus TiVN and CrVN monolayers possess net magnetic moments of 1.97 and 0.28 μB per formula unit, respectively. Moreover, the net magnetic moments of TiVN and CrVN monolayers are robust even if considerable strains (−8 to 8%) are applied. Our results also show that TiVN and CrVN exhibit half-metallic and metallic features, respectively. These properties widen the potential applications of Janus V-based MXenes in spintronic or other electronic devices.