Dovesi, R., Saunders, V.R., Roetti, C., Orlando, R., Zicovich-Wilson, C.M., Pascale, F., Civalleri, B., Doll, K., Harrison, N.M., Bush, I.J., Ph D’Arco, Llunell, M., Causà, M., Noël, Y., Maschio, L., Erba, A., Rerat, M. and Casassa, S. (2014) CRYSTAL14 User’s Manual. University of Torino, Torino, 382.
http://www.crystal.unito.it

has been cited by the following article:

• TITLE: Vibrational, Electronic and Structural Study of Sprayed ZnO Thin Film Based on the IR-Raman Spectra and DFT Calculations

  AUTHORS: Bechir Ouni, Tarek Larbi, Mosbah Amlouk

  KEYWORDS: DFT, Thin Film, Electronic Structure, IR and Raman Spectroscopy

  JOURNAL NAME: Crystal Structure Theory and Applications, Vol.11 No.2, May 31, 2022

  ABSTRACT: Applying the Density Function Theory (DFT) combined with LCAO basis set and employing the B3LYP hybrid functional, the optimized geometrical parameters, electronic properties, as well as the Infrared and Raman spectra for wurtzite-ZnO structure were investigated. Prior to computing, ZnO thin film prepared by the spray pyrolysis method is characterized by X-ray diffraction using Rietveld refinement. This analysis shows that ZnO has hexagonal wurtzite structure (P63mc) with lattice parameters, a = 3.2467 and c = 5.2151 Å in good agreement with our predicted optimized geometry. Atomic force microscopy (AFM), Raman spectroscopy and UV-Vis-NIR spectrophotometry techniques are used to explore morphological, optical and vibrational properties of the sprayed ZnO thin film. The computed band gap is in excellent agreement with that deduced from UV-Vis transmission . The simulated infrared and Raman spectra were also calculated, and a good agreement with the measured spectra is obtained. Finally, a detailed interpretation of the infrared and Raman spectra is reported.