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

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