Double transition metal MBenes: A family of 2D MXenes with tunable magnetic properties

Abstract

The emergence of two-dimensional (2D) magnetic materials is critical to the development of nanoscale spintronic devices. However, the lack of intrinsic magnetism limits their applications. In this work, we propose a universal strategy to develop experimentally feasible 2D MBenes with intrinsic magnetism. Using high-throughput first-principles calculations, 546 kinds of ordered double transition metal MBenes with chemical formula (M′2/3M″1/3)2B2 (M′ and M″ = Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Mn, Fe, and Co) were developed and studied in detail. Among them, we have identified 21 (M′2/3M″1/3)2B2 with robust magnetic ordering and good structural stability, including 15 ferromagnetic metals, 1 ferromagnetic half-metal, 3 antiferromagnetic metals, and 2 antiferromagnetic semiconductors. Remarkably, (Cr2/3Zr1/3)2B2 is a ferromagnetic half-metal with a high Curie temperature of 610 K and a strong out-plane magnetic anisotropy energy of 305 μeV per Cr atom. (Mn2/3Sc1/3)2B2 and (Fe2/3Nb1/3)2B2 are antiferromagnetic semiconductors with Néel temperatures of 257 and 462 K, respectively. These excellent magnetic properties make the double transition metal MBenes desirable for 2D spintronics.