Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity

Abstract

High-temperature ferromagnetic two-dimensional (2D) materials with flat surfaces have been a long-sought goal due to their potential in spintronics applications. Through comprehensive first-principles calculations, we show that the recently synthesized MoN2 monolayer is such a material; it is ferromagnetic with a Curie temperature of nearly 420 K, which is higher than that of any flat 2D magnetic materials studied to date. This novel property, made possible by the electron-deficient nitrogen ions, render transition-metal dinitrides monolayers with unique electronic properties which can be switched from the ferromagnetic metals in MoN2, ZrN2, and TcN2 to half-metallic ones in YN2. Transition-metal dinitrides monolayers may, therefore, serve as good candidates for spintronics devices.