High Curie temperature and carrier mobility of novel Fe, Co and Ni carbide MXenes

Abstract

Two-dimensional (2D) magnets with room temperature ferromagnetism and semiconductors with moderate band gap and high carrier mobility are highly desired for applications in nanoscale electronics and spintronics. By performing the first-principles calculations, we investigate novel Fe, Co, Ni carbide based pristine (M₂C) and functionalized (M₂CT₂, T: F, O, OH) MXenes. Our calculations show that Fe₂C, Co₂C, Ni₂C, Fe₂CF₂, Fe₂CO₂, Fe₂C(OH)₂, Co₂CF₂, Co₂C(OH)₂ and Ni₂CF₂ are dynamically and mechanically stable. More importantly, Fe₂C, Co₂C, Fe₂CF₂ and Fe₂C(OH)₂ exhibit intrinsic ferromagnetism (magnetic moments 2-5μ_B per unit cell). Monte Carlo simulations suggest high Curie temperatures of 590 and 920 K for Fe₂C and Fe₂CF₂, respectively, at the HSE06 level owing to the large spin magnetic moments and strong ferromagnetic coupling. Based on the deformation potential theory, we predict high and anisotropic hole mobility (0.2-1.4 × 10⁴ cm² V^-1 s^-1) for semiconducting Fe₂CO₂ and Co₂C(OH)₂. Additionally, Ni₂CF₂ demonstrates highly anisotropic electron mobility together with a direct band gap. Our results further show the effectiveness of surface functionalization in modulating the electronic and magnetic properties and broadening the properties of MXenes to achieve long-range intrinsic ferromagnetism well above room temperature and high carrier mobility.