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Electronic and optical properties of nickel-doped ceria: A computational modelling study

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
Wed Jan 01 2014
Journal Name
Journal Of The College Of Basic Education
Publication Date
Mon May 22 2023
Journal Name
Proceedings Of The 1st International Conference On Frontier Of Digital Technology Towards A Sustainable Society
Effect of thermal annealing on the structural and optical properties of Sb2Se3 thin films

In this paper the effect of thermal annealing on the structural and optical properties of Antimony Selenide (Sb2Se3) is investigated. Sb2Se3 powder is evaporated on clean amorphous glass substrates at room temperature under high vacuum pressure (4.5×10-6 mbar) to form thin films. The structural investigation was done with the aid of X-ray diffraction (XRD) and atomic force microscopy (AFM). The amorphous to polycrystalline transformation of these thin films was shown by X-ray diffraction analysis after thermal annealing. These films' morphology is explained. (UV-Vis ) spectra in ranges from 300 to 1100 nm was used to examine the optical properties of the films .The absorption coefficient and optical energy gap of the investigated films are

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Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Gamma Ray Irradiation on Structural and Optical Properties of ZnO Thin Films

In this research, the structural and optical measurements were made on the Zinc oxide (ZnO) films prepared by two methods once by using chemical spray pyrolysis technique, and another by using thermal evaporation technique before and after irradiation by Gamma –Ray (γ – rays) from source type (Cs 137) with an energy (0.611)MeV as a function of gamma dose (0.15,0.3 and 0.45) Gy. The thickness of all films prepared by two method was about (300 ± 50) nm. XRD is used to characterize the structural properties, the results demonstrated that all samples prepared by two method before and after irradiation have polycrystalline structure with a preferred orientation (002).Also it showed that the structural properties are weakly

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Publication Date
Mon Apr 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Doping Cu on the Structural and Optical Properties of (CdTe) Thin Films

   In this research we studied  the structural and optical properties of (CdTe) thin films which have been prepared  by thermal evaporation deposition method on the glass substrate at R.T with thickness (450  25) nm., as  a function of doping  ratio with copper element  in (1,3,5) % rate .The structure  measurement  by X-ray diffraction (XRD) analyses shows that the single phase of (CdTe) with polycrystalline structure with a preferred orientation [111].   The optical  measurement shows that the (CdTe) films have a direct energy gap, and they decrease with the increase of doping ratio reaching to 5% . The optical constants are investigated and calculated, such as absorpti

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Publication Date
Sat Mar 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Effect of Annealing on The Structural and Optical Properties of SnS Thin Films

 Thin  films   of  pure   tin mono-sulfide  SnS with thicknesses of   (0.85) μm  were prepared by chemical spray  pyrolysis  technique  and  annealed for  two  hours with 673K.The effect of annealing on structural and optical properties for films prepared was  studied.  X-Ray   diffraction  analysis  showed   the  polycrystalline  with   orthorhombic structure.  It was  found  that   annealing process increased the intensity of diffraction peaks. Optical   properties  of  all  samples  were studied by  recording  the  absorption  and  transmission &nbsp

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Optical properties for prepared polyaniline / Ferro fluid nano composites

Pure nano Ferro fluid was synthesized by chemical co-precipitation method. The composite of polyaniline with nano sized Ferro fluid was prepared by In-situ–chemical oxidation polymerization method with ammonium per sulphate as an oxidant in aqueous hydrochloric acid under constant stirring at room temperature. The optical properties, absorption, transmission, optical energy gap (Eg) and optical constant refractive index (n) have been investigated. The value of the Eg decreased with increasing Ferro fluid concentration.

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Optical properties for prepared polyvinyl alcohol/ polyaniline/ ZnO nanocomposites

The optical energy gap and optical constants such as the reflective index, dielectric constant have been evaluated due to The optical transmission and UV-VIS absorption spectra have been recorded in the wavelength (200 - 1100 nm) for PVA/PANI polymer blends and PVA/PANI/ZnO nanocomposites with different concentrations of ZnO (0.02, 0.05, 0.07, 0.1and 0.2) wt %. The results indicate that the materials have allowed direct transition. The reflection index and dielectric constant are increase with wavelength

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Publication Date
Wed Dec 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Mathematical Modelling of Gene Regulatory Networks

    This research includes the use of an artificial intelligence algorithm, which is one of the algorithms of biological systems which is the algorithm of genetic regulatory networks (GRNs), which is a dynamic system for a group of variables representing space within time. To construct this biological system, we use (ODEs) and to analyze the stationarity of the model we use Euler's method. And through the factors that affect the process of gene expression in terms of inhibition and activation of the transcription process on DNA, we will use TF transcription factors. The current research aims to use the latest methods of the artificial intelligence algorithm. To apply Gene Regulation Networks (GRNs), we used a progr

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Publication Date
Mon Feb 01 2021
Journal Name
Journal Of Physics: Conference Series
Bayesian Computational Methods of the Logistic Regression Model
Abstract<p>In this paper, we will discuss the performance of Bayesian computational approaches for estimating the parameters of a Logistic Regression model. Markov Chain Monte Carlo (MCMC) algorithms was the base estimation procedure. We present two algorithms: Random Walk Metropolis (RWM) and Hamiltonian Monte Carlo (HMC). We also applied these approaches to a real data set.</p>
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Publication Date
Thu Oct 31 2024
Journal Name
Archive Of Mechanical Engineering
Computational analysis of SD7037 airfoil with plain flap

The impact of a simple trailing-edge plain flap on the aerodynamics of the SD7037 airfoil have been studied in this paper using computational fluid dynamics at Reynolds number of 3×105 across various low angles of attack and flap deflection angles. The computational model was evaluated by using Star CCM+ software with κ--ω SST turbulence and gamma transition model to solve Navier-Stokes equations. The accuracy of the computational model has been confirmed through comparison with experimental data, showing a high level of agreement at low angles of attack. The findings revealed that specific combinations of angles of attack and flap deflection angles could increase the lift-to-drag ratio by over 70% compared to baseline conditions, benefi

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