A comprehensive computational and experimental analysis of stable ferromagnetism in layered 2D Nb-doped Ti3C2 MXene

Abstract

The two-dimensional (2D) carbides namely MXene have attracted tremendous attention recently owing to their enormous potential for various applications such as 2D spintronics. Derived from its parent Ti3AlC2 MAX phase, the magnetic behavior of chemically-etched Ti3C2 MXene is still unknown and offers a vast space to for researchers to study and explore its magnetic properties. We have prepared Nb-doped Ti3C2 MXene and characterized using X-ray diffraction, scanning electron microscopy, transmission electron microscopy, and superconducting quantum interference device (SQUID: Quantum Design). The density functional theory (DFT) calculation were also done in order to explore the magnetic behavior. The c-lattice parameter was increased from 19.2 Å to 23.4 Å after doping and the surface morphology exhibits a successful doping process. The magnetic study showed that niobium doped MXene is a ferromagnetic compound through the experimental as well as computational examination. The doped MXene is a soft ferromagnet with more significance than MXene on the basis of its structural stability with a calculated magnetic moment of 2.10 μB. The doped MXene showed a good improved ferromagnetic behavior compared to the pristine MXene while the DFT study showed the ferromagnetic behavior for both the MXene and Nb-doped MXene structures with the magnetic moments of 3.04 μB and 2.10 μB, respectively. The current work is a step forward towards understanding of two-dimensional materials and explores potential of 2D MXenes for spintronics applications.