Strain-Controlled Electronic and Magnetic Properties of Janus Nitride MXene Monolayer MnCrNO2

Two-dimensional (2D) van der Waals (vdW) magnetic materials show potential for the advancement of high-density, energy-efficient electronic and spintronic applications in future memory and computation. Here, by using first-principles density functional theory (DFT) calculations, we predict a new 2D Janus nitride MXene MnCrNO2 monolayer. Our results suggest that the optimized MnCrNO2 monolayer possesses a hexagonal structure and exhibits good dynamical stability. The intrinsic monolayer MnCrNO2 exhibits semiconductive properties and adopts a ferromagnetic ground state with an out-of-plane easy axis. It can sustain strain effects within a wide range of strains from −10% to +8%, as indicated by the phonon dispersion spectra. Under the biaxial tensile strain, a remarkable decrease in the bandgap of the MnCrNO2 is induced, which is attributed to the distinct roles played by Mn and Cr in the VBM or CBM bands. Furthermore, when the compressive strain reaches approximately −8%, the magnetic anisotropy undergoes a transition from an out-of-plane easy axis to an in-plane easy axis. This change is mainly influenced by the efficient hybridization of the d orbitals, particularly in Mn atoms. Our study of the Janus MXene MnCrNO2 monolayer indicates its potential as a promising candidate for innovative electronic and spintronic devices; this potential is expected to create interest in its synthesis.