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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
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Study of the Optical Properties of 3MPA CdTe and 3MPA CdTe/CdSe Quantum Dots at PH 12 in Different Periods of Time

This research aims to study the optical characteristics of semiconductor quantum dots (QDs) composed of CdTe and CdTe/CdSe core-shell structures. It utilizes the refluxed method to synthesize these nanoscale particles and aims to comprehend the growth process by monitoring their optical properties over varied periods of time and pH 12. Specifically, the optical evolution of these QDs is evaluated using photoluminescence (PL) and ultraviolet (UV) spectroscopy. For CdTe QDs, a consistent absorbance and peak intensity increase were observed across the spectrum over time. Conversely, CdTe/CdSe QDs displayed distinctive absorbance and peak intensity variations. These disparities might stem from irregularities in forming selenium (Se) layers a

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Publication Date
Sun Aug 13 2023
Journal Name
Arpn Journal Of Engineering And Applied Sciences
A NEW APPROACH FOR MODELLING THE VIBRATION OF BEAMS UNDER MOVING LOAD EFFECT

In this paper, a new equivalent lumped parameter model is proposed for describing the vibration of beams under the moving load effect. Also, an analytical formula for calculating such vibration for low-speed loads is presented. Furthermore, a MATLAB/Simulink model is introduced to give a simple and accurate solution that can be used to design beams subjected to any moving loads, i.e., loads of any magnitude and speed. In general, the proposed Simulink model can be used much easier than the alternative FEM software, which is usually used in designing such beams. The obtained results from the analytical formula and the proposed Simulink model were compared with those obtained from Ansys R19.0, and very good agreement has been shown. I

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Publication Date
Tue Jul 14 2015
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Effect of Annealing Temperature and Thickness on the Structural and Optical Properties of CdSeThin Films

CdSe alloy has been prepared successfully from its high purity elements. Thin films of this alloy with different thicknesses (300,700)nm have been grown on glass substrates at room temperature under very low pressure (10-5)Torr with rate of deposition (1.7)nm/sec by thermal evaporation technique, after that these thin films have been heat treated under low pressure (10-2)Torr at (473,673)K for one hour. X-ray patterns showed that both CdSe alloy and thin films are polycrystalline and have the hexagonal structure with preferential orientation in the [100] and [002] direction respectively. The optical measurements indicated that CdSe thin films have allowed direct optical energy band gap, and it increases from (1.77- 1.84) eV and from

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of Annealing Temperature and Thickness on the Structural and Optical Properties of CdSeThin Films

CdSe alloy has been prepared successfully from its high purity elements. Thin films of this alloy with different thicknesses (300,700)nm have been grown on glass substrates at room temperature under very low pressure (10-5)Torr with rate of deposition (1.7)nm/sec by thermal evaporation technique, after that these thin films have been heat treated under low pressure (10-2)Torr at (473,673)K for one hour. X-ray patterns showed that both CdSe alloy and thin films are polycrystalline and have the hexagonal structure with preferential orientation in the [100] and [002] direction respectively. The optical measurements indicated that CdSe thin films have allowed direct optical energy band gap, and it increases from (1.771.84) eV and from (1.6-1

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
Preparing and Studying Structural and Optical Properties of Pb1-xCdxS Nanoparticles of Solar Cells Applications

Nanoparticles of Pb1-xCdxS within the composition of 0≤x≤1 were prepared from the reaction of aqueous solution of cadmium acetate, lead acetate, thiourea, and NaOH by chemical co-precipitation. The prepared samples were characterized by UV-Vis spectroscopy(in the range 300-1100nm) to study the optical properties, AFM and SEM to check the surface morphology(Roughness average and shape) and the particle size. XRD technique was used to determine the crystalline structure, XRD technique was used to determine the purity of the phase and the crystalline structure, The crystalline size average of the nanoparticles have been found to be 20.7, 15.48, 11.9, 11.8, and 13.65 nm for PbS, Pb0.75Cd0.25S,

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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Linear and Non-Linear Optical Properties for Organic Semiconductor (CuPc) Thin Films

Thin films of CuPc of various thicknesses (150,300 and 450) nm have been deposited using pulsed laser deposition technique at room temperature. The study showed that the spectra of the optical absorption of the thin films of the CuPc  are two bands of absorption one in the visible region at about 635 nm, referred to as Q-band, and the second in ultra-violet region where B-band is located at 330 nm. CuPc thin films were found to have direct band gap with values around (1.81 and 3.14 (eV respectively. The vibrational studies were carried out using Fourier transform infrared spectroscopy (FT-IR). Finally, From open and closed aperture Z-scan data non-linear absorption coefficient and non-linear refractive index have been calculated res

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
A Computational Fluid Dynamics Investigation of using Large-Scale Geometric Roughness Elements in Open Channels

The hydraulic behavior of the flow can be changed by using large-scale geometric roughness elements in open channels. This change can help in controlling erosions and sedimentations along the mainstream of the channel. Roughness elements can be large stone or concrete blocks placed at the channel's bed to impose more resistance in the bed. The geometry of the roughness elements, numbers used, and configuration are parameters that can affect the flow's hydraulic characteristics. In this paper, velocity distribution along the flume was theoretically investigated using a series of tests of T-shape roughness elements, fixed height, arranged in three different configurations, differ in the number of lines of roughness element

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Nonlinear Optical Properties of PMMA Composites Using Z-Scan Technique

The nonlinear refractive index and the nonlinear absorption coefficient of unmodified and functional poly(methyl methacrylate) PMMA films were studied before and after the addition of the filler by the z-scan technique, using a Q-switched Nd:YAG laser at two wavelengths: 532 nm and 1064 nm, and at three input energies (13, 33 and 53) mJ. Both linear and nonlinear refractive indices and absorption coefficients of polymer films were studied by using UV-VIS spectrophotometer. The results show that the creation of functional PMMA from unmodified PMMA will increase the nonlinear optical properties in the functional PMMA/copper matrix more than in the unmodified PMMA/copper matrix. Hence, the functional PMMA appears promising as a useful third

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Study The Effect of Annealing on Structural and Optical Properties of Indium Selenide (InSe) Thin Films Prepared by Vacuum Thermal Evaporation Technique

In this work, InSe thin films were deposited on glass substrates by thermal evaporation technique with a deposit rate of (2.5∓0.2) nm/sec. The thickness of the films was around (300∓10) nm, and the thin films were annealed at (100, 200 and 300)°C. The structural, morphology, and optical properties of Indium selenide thin films were studied using X-ray diffraction, Scanning Electron Microscope and UV–Visible spectrometry respectively. X-ray diffraction analyses showed that the as deposited thin films have amorphous structures. At annealing temperature of 100°C and 200°C, the films show enhanced crystalline nature, but at 300°C the film shows a polycrystalline structure with Rhombohedral phase with crystallites size of 17.459 nm. Th

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Publication Date
Tue Aug 31 2021
Journal Name
Iraqi Journal Of Science
A Comparative Study of Potential Energy Curves Analytical Representations for CO, N2, P2, and ScF in Their Ground Electronic States

     In this study, a detailed comparative analysis of four different potential energy functions is elaborated. These potential energy functions namely are Morse, Deng-Fan, Varshni, and Lennard-Jones. Furthermore, a mathematical representation for long-range region is elucidated. As a study case, four diatomic molecules (CO, N2, P2, and ScF) in their electronic ground states were chosen. Subsequently, the corresponding dissociation energy as well as some spectroscopic parameters were calculated accordingly.

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