Abstract:
Due to their promising uses, 2-dimensional metal carbides have recently become wellknown
as promising members. Among all of MXene's features, its magnetic nature is
being studied in both experimental and theoretical disciplines. This characteristic
should be investigated further for potential uses in spintronics and nano magnetic data
storage systems. Density functional theory has been used to simulate cyclic systems
quantum mechanically over the past 30 years. It has recently become popular for
simulating various structures and researching their electrical, optical, and magnetic
characteristics. Using Density Functional Theory, this thesis investigates the optical
characteristics of functionalized Nb2C-O-F MXene. Wien2k, a DFT-implemented
programme, is used to model the Nb2C-O-F structure. A unit cell of Nb2C-O-F with 4
Nb atoms, 2 Carbon, 3 Oxygen atoms, and 1 Fluorine atom is simulated. This
simulated unit cell was extended in a 2x2x1 supercell and optimised in the irreducible
Brillouin zone at around 1000 k-points. The Crystal Structure of Nb2C-O-F has
hexagonal structure and has space group 1_P 1. The metallic properties of the MXene
are shown in the Bandgap. In the visible energy range, optical parameters such as the
refractive index, the real and imaginary parts of the dielectric function, optical
conductivity, reflectivity, and absorption are determined.
