Abstract:
2-dimensional metal carbides are freshly known as promising members, due to their
encouraging applications. Among all the properties of MXene, their magnetic nature is
researched vaguely in both experimental and theoretical fields. This property needs to be
explored for the probable use in new upcoming applications such as spintronics and nano
magnetic data storage devices. In the last 30 years, the quantum mechanical simulation of the
cyclic systems has been done using density functional theory. Recently, it is widely used for
the simulation of different structures and studying their electronic, optical, and magnetic
properties. This thesis presents an insight to the magnetic properties of functionalized Nb2C
MXene and its adsorbed compound Ni-Nb2C using Density Functional Theory. The Nb2C-OF
and Ni-Nb2C-O-F are simulated using DFT implemented software Wien2k. A unit cell of
Nb2C-O-F is simulated consisting of 4 atoms of Nb, 2 Carbon, 3 Oxygen atoms and 1 Fluorine
atom. This unit cell simulated was further expanded in 2×2×1 supercell and optimized at about
500 k-points in the irreducible Brillouin zone. Similarly, 4 × 4 × 1 supercell is used to analyse
the stable structure for Ni absorbed Nb2C-O-F. The analysis for the magnetic properties in done
using exchange-correlational functionals spin-GGA and spin-GGA+U where for Nickel U= 6
eV. The band structure for both compounds is found to be metallic with zero band gap. The
magnetic moment calculate for Nb2C-O-F is -0.00027 𝜇𝛽. Although the value is small but
confirms it diamagnetic behaviour and superconductive nature. The magnetic moment
calculated for Ni-Nb2C-O-F is +1.01516 𝜇𝛽 which shows that it is non-superconducting
Ferromagnet. This switching of magnetic behaviour clearly shows that the adsorbent along
with surface terminations had influenced the magnetic property of Nb2C-O-F.
