Magnetic i-MXenes: a new class of multifunctional two-dimensional materials

Abstract

Based on density functional theory calculations, we investigated two-dimensional in-plane ordered MXenes (i-MXenes), focusing particularly on their magnetic properties. It has been observed that robust two-dimensional magnetism can be achieved by alloying nonmagnetic MXenes with magnetic transition metal atoms. Moreover, both the magnetic ground states and the magnetocrystalline anisotropy energy of i-MXenes can be effectively manipulated by strain, indicating a strong piezomagnetic effect. Further studies on the transport properties reveal that i-MXenes provide an interesting platform to realize large thermoelectric response, antiferromagnetic topological insulators, and spin-gapless semiconductors. Thus, i-MXenes are a new class of multifunctional two-dimensional magnetic materials which are promising for future spintronic applications.