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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
Thu Sep 01 2016
Journal Name
Canadian Journal Of Physics
Thermo-elastic and optical properties of molybdenum nitride

This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentall

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Optical properties of ZnS and PEDOT thin films

Vanadium dioxide nanofilms are one of the most essential materials in electronic applications like smart windows. Therefore, studying and understanding the optical properties of such films is crucial to modify the parameters that control these properties. To this end, this work focuses on investigating the opacity as a function of the energy directed at the nanofilms with different thicknesses(1–100) nm. Effective mediator theories(EMTs), which are considered as the application of Bruggeman’s formalism and the Looyenga mixing rule, have been used to estimate the dielectric constant of VO2 nanofilms. The results show different opacity behaviors at different wavelength ranges(ultraviolet, visible, and infrared). The results depict that th

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Publication Date
Tue Jul 01 2014
Journal Name
Journal Of Nanotechnology & Advanced Materials
Structural and optical properties of SnS thin films

Thin films of tin sulfide (SnS) were prepared by thermal evaporation technique on glass substrates, with thickness in the range of 100, 200 and 300nm and their physical properties were studied with appropriate techniques. The phase of the synthesized thin films was confirmed by X-ray diffraction analysis. Further, the crystallite size was calculated by Scherer formula and found to increase from 58 to 79 nm with increase of thickness. The obtained results were discussed in view of testing the suitability of SnS film as an absorber for the fabrication of low-cost and non toxic solar cell. For thickness, t=300nm, the films showed orthorhombic OR phase with a strong (111) preferred orientation. The films deposited with thickness < 200nm deviate

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Ovonic Research
Study structure and optical properties of Ag2Se, Ag2Se0. 8Te0. 2 and Ag2Se0. 8S0. 2 thin films

Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2

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Publication Date
Tue Jan 01 2019
Journal Name
Energy Procedia
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Publication Date
Sun Mar 04 2018
Journal Name
Iraqi Journal Of Science
the Polymer optical fiber sensor side-pumped with polymer clad doped lasing compounds

Optical fibers were produced by the system manufactured for this purpose and then, PMMA core of polymer optical fiber (POF) and PMMA doped Rhodamine B (RhB) claddings were studied and determine their UV–vis absorption and emission. The study adopted the mechanism of lateral pumping of the product polymer optical fiber by using laser with 404 nm excitation to study optical specifications of the factory fiber. It was noted that there were blue shift in maximum peak wavelength in absorption and fluorescence from the doped polymer before use it as clad. The obtained results by using the doping polymer with (RhB) for clad the amplified spontaneous emission ASE seems in fluorescence study. The side excitation shows that there were no an over

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Publication Date
Sun May 30 2021
Journal Name
Iraqi Journal Of Science
Analysis and Prediction of COVID-19 Outbreak by a Numerical Modelling

Pandemic COVID-19 is a contagious disease affecting more than 200 countries, territories, and regions. Recently, Iraq is one of the countries that have immensely suffered from this outbreak. The Kurdistan Region of Iraq (KRI) is also prone to the disease. Until now, more than 23,000 confirmed cases have been recorded in the region. Since the onset of the COVID-19 in Wuhan, based on epidemiological modelling, researchers have used various models to predict the future of the epidemic and the time of peak, yielding diverse numbers in different countries. This study aims to estimate the basic reproductive number [R0] for COVID-19 in KRI, using the standard SIR (Susceptible-Infected-Removed) epidemic model. A system of non

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
The Study of properties structure and some optical properties forcopper Oxid (CuO) Thin film prepared by thermal evaporation in Vacume

in this paper copper oxide (cuO thin films were prepared by the method of vacum thermal evaporation a pressure.

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
Investigation of the dielectric properties of Sn – doped PMMA/PVA blends

Blends of Polymethyl methacrylate (PMMA)/polyvinyl alcohol (PVA) doped with 2% weight percentage of Sn were prepared with different blend ratios using casting technique. The measurements of A.C conductivity σa.c within the frequency range (25kHz – 5MHz) of undoped and Sn doped PMMA/PVA blends obeyed the relationship σ= Aws were the value of s within the range 0 > s > 1. The results showed that σa.c increases with the increase of frequency. The exponent s showed preceding increase with the increase of PVA content for PMMA/PVA blends doped with Sn. The dielectric constant, dielectric loss, A.C electrical conductivity are varied with the concentration of PVA in the blend and frequency of applied electrical field.

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Preparation and study of the structural and optical properties of Bi2S3 thin films by Spray pyrolysis method

In this research Bi2S3 thin films have been prepared on glass substrates using chemical spray pyrolysis method at substrate temperature (300oC) and molarity (0.015) mol. Structural and optical properties of the thin films above have been studied; XRD analysis demonstrated that the Bi2S3 films are polycrystalline with (031) orientation and with Orthorhombic structure. The optical properties were studied using the spectral of the absorbance and transmission of films in wavelength ranging (300-1100) nm. The study showed that the films have high transmission within the range of the visible spectrum. Also absorption coefficient, extinction coefficient and the optical energy gap (Eg) was calculated, found that the film have direct ener

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