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.