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

TL;DR

This study uses density functional theory to investigate how adsorbing MnO2 on V2C MXene induces a transition from nonmagnetic to ferromagnetic behavior, advancing understanding of 2D magnetic materials for spintronics.

Contribution

It demonstrates that MnO2 adsorption on V2C MXene induces ferromagnetism, providing new insights into magnetic transitions in 2D MXene-based materials.

Findings

V2C MXene is nonmagnetic with 0.04 μB magnetic moment.

Adsorption of MnO2 induces strong ferromagnetism with a magnetic moment of 4.48 μB.

Structural analysis confirms increased c-lattice parameter after MnO2 adsorption.

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 22.6{\AA} to 27.2{\AA} 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.