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Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide CeO2, or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally, Mulliken's charge transfer of the Ce1−xNixO2 system exhibits an ionic bond between Ce or Ni and O, and covalent bonds between Ce and Ni atoms. The analysis of absorption spectra demonstrates that Ni-doped CeO2 is a material with potential use in photocatalytic, photovoltaic, and solar panels.

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of polymer [PMMA] thin films doped with dye lasing compounds, Rhodamine 6G and Acriflavine in chloroform solvent by using dip coating method
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The fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of polymer [PMMA] thin films doped with dye lasing compounds, Rhodamine 6G and Acriflavine in chloroform solvent by using dip coating method
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The fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase more

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Magnetism And Magnetic Materials
Structural analysis, magnetic and electrical properties of samarium substituted lithium–nickel mixed ferrites
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Publication Date
Thu Jan 01 2026
Journal Name
Aip Conference Proceedings
Preparation and study of the annealing temperature, optical and structural properties of ZnTe0.8Se0.2 thin films
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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
A Comparison Study the Effect of Doping by Ga2O3 and CeO2 On the Structural and Optical Properties of SnO2 Thin Films
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     This research deals with the effect of gallium oxide and cerium oxide as dopants on the structural and optical characteristics of tin oxide. Gallium and cerium oxide doped tin oxide was prepared with different doping concentrations (0, 0.03, 0.05 and 0.07) wt. pure and doped tin oxide thin films were prepared by the pulsed laser deposition technique. X-ray diffraction and UV-Visible spectrophotometer were employed to investigate both oxides doping effects. Results showed that all prepared samples have poly-crystalline structure with a preferred plane of crystal growth along (110), where the crystal size grew from 40.3 nm to 64.5 nm and to 43.5 nm for Ga2O3 and CeO2 doped tin oxide thin films, respectively. Transmittance dec

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Publication Date
Tue May 27 2025
Journal Name
Fullerenes, Nanotubes And Carbon Nanostructures
Effect of phosphoric acid plasticization on PVA/graphene oxide films: a comprehensive study of structural, thermal, optical, and electrical properties
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This study investigates the influence of phosphoric acid (H3PO4) molarity (2 M, 4 M, and 6 M) on the structural, thermal, optical, and electrical properties of polyvinyl alcohol (PVA)/20% graphene oxide (GO) composite films. X-ray diffraction analysis revealed a semi-crystalline nature for PVA, with characteristic peaks at 19.7 degrees and 42 degrees, and crystalline peaks for GO at 10.1 degrees and 39.8 degrees. The addition of H3PO4 to the PVA/GO composite resulted in the disappearance of GO crystalline peaks, suggesting reduced crystallinity. Differential scanning calorimetry revealed a reduction in both glass transition and melting temperatures as H3PO4 concentration increased. Pure PVA exhibited Tg and Tm values of 68.9 degrees C and 1

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Publication Date
Fri Oct 01 2021
Journal Name
Diyala Journal For Pure Science
Synthesis, Characterization and Computational Study of Discotic Liquid Crystal Compounds
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Discotic liquid crystal compounds were synthesized and characterized. Liquid crystalline texture of these compounds was investigated by polarized optical microscopy (POM). The Hartree-Fock approximation (HF) was used to calculate theoretical molecular parameters for synthesized compounds such as optimization, hardness, EHOMO, ELUMO, and energy gap using the Gaussian 09W program.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
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The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Physical Properties of Cu Doped ZnO Nanocrystiline Thin Films
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Thin films of ZnO nano crystalline doped with different concentrations (0, 6, 9, 12, and 18 )wt. % of copper were deposited on a glass substrate via pulsed laser deposition method (PLD). The properties of ZnO: Cu thin-nanofilms have been studied by absorbing UV-VIS, X-ray diffraction (XRD) and atomic force microscopes (AFM). UV-VIS spectroscopy was used to determine the type and value of the optical energy gap, while X-ray diffraction was used to examine the structure and determine the size of the crystals.  Atomic force microscopes were used to study the surface formation of precipitated materials. The UV-VIS spectroscopy was used to determine the type and value of the optical energy gap.

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