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Concentration effect on the vibrational and electronic properties of MgXZn7-XO7 wurtzoids nanostructure via DFT
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In the present work, the ternary compound MgxZn7-x O7Wurtzoid with variable Zn and Mg contents was analyzed using density functional theory with B3LYP 6-311G**basis set. The electronic and vibrational properties of MgxZn7-xO7 wurtzoids, were investigated, including energy gaps, bond lengths, spectral properties, such like infrared spectra and Raman. IR and Raman spectra were compared with experimental longitudinal optical modes frequency results. The theoretical results agree well with experiments and previous data. It has been found that the energy gap is increasing with the increased Mg concentration, and that the longitudinal optical position exposes a UV shift movement with an increase in the concentration.

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Effect of the Concentration of Copper on the Properties of Copper Sulfide Nanostructure
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Nanoparticles of copper sulfide have been prepared by simple reaction between using copper nitrate with different concentrations ratio 0.1, 0.3, and 0.5 mM, thiourea by a simple chemical route. The prepared Nano powders have been deposited onto glass substrates by casting method at 60°C. The structure of the product Nano- films has been studied by x-ray diffraction, where the patterns showed that all the samples have a hexagonal structure of covellite copper sulfide with the average crystalline sizes 14.07- 16.51 nm. The morphology has been examined by atomic force microscopy, and field emission scan electron microscopy. The AFM images showed particles with almost spherical and rod shapes with average diameter sizes of 49.11- 90.64 nm.

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Publication Date
Tue Dec 06 2016
Journal Name
Chalcogenide Letters
THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Mon Mar 01 2021
Journal Name
Iraqi Journal Of Physics
Enhancement CT Scan Image and Study Electronic, Structural and Vibrational Properties of Iobenguane
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This work is divided into two parts first part study electronic structure and vibration properties of the Iobenguane material that is used in CT scan imaging. Iobenguane, or MIBG, is an aralkylguanidine analog of the adrenergic neurotransmitter norepinephrine and a radiopharmaceutical. It acts as a blocking agent for adrenergic neurons. When radiolabeled, it can be used in nuclear medicinal diagnostic techniques as well as in neuroendocrine antineoplastic treatments. The aim of this work is to provide general information about Iobenguane that can be used to obtain results to diagnose the diseases. The second part study image processing techniques, the CT scan image is transformed to frequency domain using the LWT. Two methods of contrast

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Publication Date
Fri Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT)
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The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

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Publication Date
Fri Mar 01 2019
Journal Name
Iraqi Journal Of Physics
The effect of rear earth doping CdS nanostructure on structural, optical and photoconductivity properties
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Rare earth elements (Cerium, Lanthanum and Neodymium) doped CdS thin films are prepared using the chemical Spray Pyrolysis Method with temperature 200 oC. The X-ray diffraction (XRD) analysis refers that pure CdS and CdS:Ce, CdS:La and CdS:Nd thin films showed the hexagonal crystalline phase. The crystallite size determined by the Debye-Scherrer equation and the range was (35.8– 23.76 nm), and it was confirmed by field emission scanning electron microscopy (FE-SEM). The pure and doped CdS shows a direct band gap (2.57 to 2.72 eV), which was obtained by transmittance. The room-temperature photoluminescence of pure and doped CdS shows large peak at 431 nm, and two small peaks at (530 and 610 nm). The Current – voltage measurement in da

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Publication Date
Sun May 01 2011
Journal Name
Thin Solid Films
Effect of temperature and deposition time on the optical properties of chemically deposited nanostructure PbS thin films
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Publication Date
Sun Oct 27 2019
Journal Name
Iraqi Journal Of Science
Studying the Effect of Annealing on Optical and Structure Properties of Zno Nanostructure Prepared by Laser Induced Plasma
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In this paper, Zinc oxide were deposited on a glass substrate at room temperature (RT) and two annealing temperatures 350ºC and 500ºC using laser induced plasma technique. ZnO nanofilms of 200nm thickness have been deposited on glass substrate. X-RAY diffraction (XRD), atomic force microscopy and UV-visible spectrophotometer were used to analyze the results. XRD forms of ZnO nanostructure display hexagonal structure with three recognized peaks (100), (002), and (101) orientations at 500ºC annealing temperature. The optical properties of ZnO nanostructure were determined spectra. The energy gap was 3.1 eV at 300 oC and 3.25eV at 500ºC annealing temperature.

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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
The effect of annealing and the influence of Gamma-ray on the optical properties of nanostructure Zinc Oxide Thin Films
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The semiconductor ZnO is one of II – VI compound group, it is prepare as thin films by using chemical spray pyrolysis technique; the films are deposited onto glass substrate at 450 °C by using aqueous zinc chloride as a spray solution of molar concentration 0.1 M/L. Sample of the prepared film is irradiating by Gamma ray using CS 137, other sample is annealed at 550°C. The structure of the irradiated and annealed films are analyzed with X-ray diffraction, the results show that the films are polycrystalline in nature with preferred (002) orientation. The general morphology of ZnO films are imaged by using the Atomic Force Microscope (AFM), it constructed from nanostructure with dimensions in order of 77 nm.
The optical properties o

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