A density functional theory study of magnetic transition in MnO2 adsorbed vanadium carbide (V2C) MXene

Abstract

The work reports nonmagnetic behavior (0.04 mu B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO2 adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of V2C-OF and MnO2@V2C-OF MXene. The MXene, which is derived from the exfoliation of its parent V2AlC MAX phase, shows a good potential to be a ferromagnetic when MnO2 is adsorbed on it. The V2C MXene and MnO2 adsorbed V2C MXene were successfully synthesized, as characterized using X-ray diffraction, showing an increased c-lattice parameter from 22.6 & Aring; to 27.2 & Aring; after MnO2 adsorption. The DFT study confirmed that MnO2 adsorbed V2C MXene changed from nonmagnetic (in V2C MXene) to a strong ferromagnetic with a magnetic moment of 4.48 mu B for Mn adsorbed V2C-OF MXene. The current work is a step-forward towards understanding of magnetism in two-dimensional materials for future 2D spintronics.