Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method

Abstract

In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the bandgap energy decreases from 3.331 to 2.043 eV as seen by the band diagram. PDOS diagram was utilized to get the insight of the electronic structure of the atoms and the amount to which all energy bands contribute to a particular orbit of the atoms. As the V content grew, so did the PDOS for all of the states. The manipulation of bandgaps was carried out in a way that narrowing the bandgaps occurs, resulting in a redshift of the absorption spectrum in the IR region. At lower photon energies, the imaginary and real parts dielectric functions have increased. The effectiveness of V atoms on transmissivity especially in the low energy region of the V-doped ZnO perovskite has been verified compared to the other theoretical results.