A Density Functional Theory Study of Magnetic Transition in MnO2 adsorbed Vanadium Carbide (V${}_2$C) MXene

Abstract

The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO${}_2$ adsorbed V2C-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 22.6Å to 27.2Å 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 4.48$\mu$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.

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