Computational and experimental study of wurtzite phase ZnO nanoparticles

Abstract

ZnO nanoparticles (NPs) were synthesized via combustion method. The prepared sample was examined by different techniques such as XRD and UV-Vis spectroscopy. XRD of the obtained ZnO NPs exhibited hexagonal a single-phase wurtzite structure. The estimated average crystallite size is 20.86 nm. The lattice parameters are a = 3.297 A° and c = 5.329 A°. The calculated value of the anion-cation length for experimental calculation is 2.008 A°. The experimental value of energy band gap is 3.14 eV. Different structural, optical and electrical parameters have been computed using the exchange-correlation potential with local-density approximation (LDA) exchange-correlation function corrected with the Hubbard (U) technique using generalized gradient approximations (GGA) of Perdew-Burke-Ernzerhof (PBE) correction. The computed lattice parameters (a = 3.244 A° and c = 5.199 A°). The calculated value of the anion-cation length for computational calculation is 1.974 A°. The computed energy band gap from is 3.16 nm and the Urbach energy is 1.94 eV. The static reflectivity R0 about 0.046 a.u and the maximum reflectivity percentage is around 0.216 a.u at energy = 17.03 eV. The energy loss of the computational computations at energies of 19 and 20.19 eV.