Computational Study of Magnetic Behaviour in Ni-Adsorbed Nb2C-OF MXene using Density Functional Theory

Zarah Khan, Saleem Ayaz Khan, Ayesha Zaheer, Syed Rizwan

Published 2025-02-17, updated 2025-06-26Version 2

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface functionalization can initiate both the spin-polarization and magnetic properties in these materials. Density functional theory (DFT) is used to determine the electric, magnetic properties along with the electronic structures and stability of synthesized two-dimensional materials. This work describes the magnetic properties of Ni-ad-Nb2C-OF MXene. The study focuses on the computational approach based first principal calculation providing insight onto the magnetic properties of adsorbed compound and comparing it with pristine Nb2C-OF MXene. The pristine Nb2C-OF and Ni-ad-Nb2C-OF structures are simulated and optimized using Wien2k software. Using exchange-correlational functionals; spin-GGA and spin-GGA+U (for Nickel U= 6eV), Ni-ad-Nb2C-OF electronic band structure is found to be metallic having magnetic moment calculated +1.01516{\mu}_\b{eta} showing its non-superconducting and ferromagnetic behaviour. Owing to this magnetic nature, this 2D compound can be used for new upcoming applications such as spintronics and nano magnetic data storage devices.