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

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 (P6 3 mc) 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 ( 3.35 eV DFT g E = ) is in excellent agreement with that deduced from UV-Vis transmission ( 3.3 eV Optic g E =). 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.

Modeling of Magnetic Films: A Scientific Perspective

“…DFT provides a robust framework for accurately calculating the electronic structure of materials, including magnetic films [ 57 ]. It can predict properties such as band structure, density of states, and magnetic moments, offering insights into the underlying physics governing magnetic interactions [ 58 ]. DFT can accurately capture magnetic interactions by accounting for the arrangement of electrons’ spins.…”

“…DFT can accurately capture magnetic interactions by accounting for the arrangement of electrons’ spins. This enables the study of spin orientations, exchange interactions, and magnetic anisotropy, shedding light on the fundamental mechanisms driving magnetic behavior in films [ 58 ]. DFT is versatile and applicable to a wide range of materials, from simple metals to complex compounds.…”

The Superconductivity in Fe-Based Family of Superconductors and Its Electronic Structure Analysis in Presence of Dopants Rh and Pd

“…We recommend the readers the popular and comprehensive reviews by Norman [19] [20], Mazin [21], Wang and Lee [22], Chubukov [23], Kordyuk [24], Baquero [25] and Prosorov et al [26]. From the first year of the discovery of the IBSC, it has been accepted that the superconductivity in these materials is non-conventional, presenting an antiferromagnetic (AFM) order, see also the article by Ouni et al [27], where authors compared their DFT calculations with optical and vibrational properties.…”