Zr2Si: an antiferromagnetic Dirac MXene

Abstract

MXenes, which constitute a kind of graphene-like material, have been intensively investigated due to their applications in future nanoelectronics technology. These MXenes are either metallic or semiconducting, whereas Dirac cones similar to graphene have rarely been reported. Using first-principles calculations, we proposed a new MXene, namely Zr₂Si, whose antiferromagnetic (AFM) ground state exhibited in these calculations anisotropic Dirac cones with Fermi velocities comparable to that in graphene. The Dirac spectrum here was determined to arise mainly from the d_x²−y² and d_z² orbitals of Zr atoms. Additionally, the Dirac cones can be gapped when taking the spin–orbit coupling (SOC) and Coulomb repulsive interaction (U) into account, which opens an avenue for using the Zr₂Si MXene for electronics applications.