‘‘DFT Study of the Structural, Electronic, and Optical properties of Functionalized MXene”

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.