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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 eect 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
Wed May 01 2019
Journal Name
Sensors And Actuators B: Chemical
Fabrication and Characterizations of a Novel Etched-tapered Single Mode Optical Fiber Ammonia Sensors Integrating PANI/GNF Nanocomposite
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Publication Date
Fri Jan 20 2023
Journal Name
Iranian Journal Of Materials Science And Engineering
First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials
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This contribution evaluates the influence of Cr doping on the ground state properties of SrTiO3 Perovskite using GGA-PBE approximation. Results of the simulated model infer agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ doping levels in SrTiO3 has been investigated. Structural parameters infer that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Substituting Ti site by Cr3+ results the energy gap in being eliminated revealing a new electrical case of conducting material for the system. Furthermore, it has been noticed that Cr doping either at Sr or Ti positions could effectiv

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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Gas sensing performance of Sol-gel grown NiO-doped Cr2O3 nanoparticles
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The sensors based on Nickel oxide doped chromic oxide (NiO: Cr2O3) nanoparticals were fabricated using thick-film screen printing of sol-gel grown powders. The structural, morphological investigations were carried out using XRD, AFM, and FESEM. Furthermore, the gas responsivity were evaluated towards the NH3 and NO2 gas. The NiO0.10: Cr2O3 nanoparticles exhibited excellent response of 95 % at 100oC and better selectivity towards NH3 with low response and recovery time as compared to pure Cr2O3 and can stand as reliable sensor element for NH3 sensor related applications.

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Publication Date
Tue Jan 08 2019
Journal Name
Iraqi Journal Of Physics
Enhancement of vanadium oxide doped Eu+3 for gas sensor application
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Thin films of vanadium oxide nanoparticles doped with different concentrations of europium oxide (2, 4, 6, and 8) wt % are deposited on glass and Si substrates with orientation (111) utilizing by pulsed laser deposition technique using Nd:YAG laser that has a wavelength of 1064 nm, average frequency of 6 Hz and pulse duration of 10 ns. The films were annealed in air at 300 °C for two hours, then the structural, morphological and optical properties are characterized using x-ray diffraction (XRD), Field emission scanning electron microscopy (FESEM) and UV-Vis spectroscopy respectively. The X-ray diffraction results of V2O5:Eu2O3 exhibit that the film has apolycrystalline monoclinic V2O5 and triclinic V4O7 phases. The FESEM image shows a h

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Publication Date
Wed Apr 30 2025
Journal Name
Iraqi Journal Of Science
Electrochemical Synthesis of Fe-doped TiO2 Nanotube for Gas Sensor Application
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Titanium dioxide (TiO2) nanotubes have gained particular interest as a material for gas sensors because of their vertical arrays, prepared by the anodization procedure. The presence of several oxygen vacancies in these nanotubes facilitates gas diffusion and provides additional active sites. This study examined the impact of voltages on the process of depositing iron nanoparticles onto arrays of TiO2 nanotubes (TNTs) for use as a gas sensor. The TNTs are manufactured using a straightforward and economical electrochemical anodization technique, specifically for gas sensor applications. By varying the deposition voltage (2-6 volts), ordered Fe-TNTs were efficiently manufactured using a simple two-step electrochemical process. It utili

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Publication Date
Wed Mar 01 2023
Journal Name
Iranian Journal Of Materials Science And Engineering
First-Principles Analysis of Cr-Doped SrTiO3 Perovskite as Optoelectronic Materials
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The influence of Cr3+ doping on the ground state properties of SrTiO3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ introducing into SrTiO3 were investigated. Structural parameters assumed that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr3+ atom into the SrTiO3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr3+ led to eliminating the band ga

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Study and preparation of optoelectronic properties of AgAl1-xInxSe2/Si heterojunction solar cell applications
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Publication Date
Sat Jan 22 2022
Journal Name
Aip Conference Proceedings 2437, 020032
Study and preparation of optoelectronic properties of AgAl1-xInxSe2/Si heterojunction solar cell applications
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Study of Some Physical and Chemical Properties of Staphylolysin Enzyme purified from Pseudomonas aeruginosa
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Some of the characters of the Staphylolysin A and D enzymes purified from Pseudomonas aeruginosa P16 and P5 respectively were studied, the molecular weights of Staphylolysin A and D were 20.417 kilo dalton and 23.988 kilo Dalton respectively by SDS- polyacryl amide gel electrophoresis. The optimum pH for staphylolysin A activity was found to be 8 which gives higher activity reaches 150 unit/ml, and for enzyme stability was 7.5-8.5 in which the enzyme nearly retained its full activity, while it was 9.5 for staphylolysin D that gives higher activity of 16 unit/ml,and 8.5-9.5 for enzyme stability in which the enzyme nearly retained its full activity, Maximum activity of two enzymes was obtained at 40C in which the specific activity for st

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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment
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The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.

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