Computational study of magnetic behaviour in Ni-adsorbed Nb2C-OF MXene using density functional theory

Abstract

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 = 6 eV), Ni-ad-Nb2C-OF electronic band structure is found to be metallic having magnetic moment calculated + 1.01516 μβ showing its non-superconducting and ferromagnetic properties. Owing to this magnetic properties, this 2D compound holds potential for emerging applications in spintronics and nanoscale magnetic data storage technologies.