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Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals

Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribution range. Tetrahedral and dihedral angles approach values of bulk as we go to higher diamondoids. Optical-phonon energy of larger diamondoids stabilizes at 0.037 eV (297 cm-1) compared to experimental 0.035 eV (285.2 cm-1). Ga-As force constant reaches 1.7 mDyne/Å which is comparable to Ga-Ge force constant (1.74 mDyne/Å). Hydrogen related vibrations are nearly constant and serve as a fingerprint of GaAs diamondoids while Ga-As vibrations vary with size of diamondoids.

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Publication Date
Wed Feb 08 2023
Journal Name
Iraqi Journal Of Science
Preparation of Graphene Flakes and Studying Its Structural Properties

The grapheme Flakes were prepared by reduction graphite oxide which was prepared by Hummer’s method. X-ray diffraction (XRD) pattern showed that the graphene oxide have a sharp peak at (001) with d-spacing d001= 7.4Å at angle 2ϴ=11.85˚and graphene has broad peak at (002) with d-spacing d002=3.4Å at angle 2ϴ= 25.72˚ with lattice constant (a=2.47 Å). The particle size was calculated by using equation Debye - Scherer and Williamson - Hall equations, Scanning electron microscopy examination and particle size analyzer proved that the graphene Flakes were in nano size. Also the surface area of nanoparticles showed a value 270 m2/g . The micrographs of (scanning electron microscopy) showed that graphene oxide has a fluffy aggregation a

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Structural and mechanical properties of dental amalgam record locally

The dental amalgam of radioactive materials in the restoration of teeth because of its readily adaptable to existing materials in the oral cavity in addition to mechanical properties such as hardness mechanical resistance Alndgat and others in this study were prepared Almlagm used Guy dental restoration of silver alloy tin plus some elements to improve the characteristicsmechanical such as copper, zinc or indium in addition to mercury

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Structural and electrical properties of CdO/porous-Si heterojunction

The electrical properties of CdO/porous Si/c-Si heterojunction prepared by deposition of CdO layer on porous silicon synthesized by electrochemical etching were studied. The structural, optical, and electrical properties of CdO (50:50) thin film prepared by rapid thermal oxidation were examined. X-ray diffraction (XRD) results confirmed formation of nanostructured silicon layer the full width half maximum (FWHM) was increased after etching. The dark J-V characteristics of the heterojunction showed strong dependence on etching current density and etching time. The ideality factor and saturation current of the heterojunction were calculated from J-V under forward bias. C-V measurements confirmed that the prepared heterojunctions are abrupt

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Publication Date
Mon Jan 01 2024
Journal Name
2nd International Conference For Engineering Sciences And Information Technology (esit 2022): Esit2022 Conference Proceedings
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Publication Date
Tue Jun 22 2010
Journal Name
Journal Of Al-nahrain University
STUDY THE STRUCTURAL AND ELECTRICAL PROPERTIES OF CdTe:Ag THIN FILMS

The influence of silver doped n-type polycrystalline CdTe film with thickness of 200 nm and rate deposition of 0.3 nm.s -1 prepared under high vacuum using thermal co-evaporation technique on its some structural and electrical properties was reported. The X- ray analysis showed that all samples are polycrystalline and have the cubic zinc blend structure with preferential orientation in the [111] direction. Films doping with impurity percentages (2, 3, and 4) %Ag lead to a significant increase in the carrier concentration, so it is found to change from 23.493 108 cm -3 to 59.297 108 cm -3 for pure and doped CdTe thin films with 4%Ag respectively. But films doping with impurity percentages above lead to a significant decrease in the electrica

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Publication Date
Wed Aug 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study The Structural And Electrical Properties Of CdTe:In Thin Films

 Indium doped CdTe polycrystalline films of thickness equals to 300nm were grown on corning glass substrates at temperature equals to 423K by thermal co-evaporation technique. The structural and electrical properties for these films were studied as a function of heat treatment (323,373,423)K. The x-ray analysis showed that all samples are polycrystalline and have the cubic zincblende structure with preferential orientation in the [111] direction, no diffraction peaks corresponding to metallic Cd, Te or other compounds were observed. It was found that the electrical resistivity drops and the carrier concentration increases when the CdTe film doped with 1.5% indium and treated at different annealing temperatures.

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Structural and optical properties for nano GaxSb1-x films

Alloys of GaxSb1-x system with different Ga concentration (x=0.4, 0.5, 0.6) have been prepared in evacuated quartz tubes. The structure of the alloys were examined by X-ray diffraction analysis (XRD) and found to be polycrystalline of zincblend structure with strong crystalline orientation (220). Thin films of GaxSb1-x system of about 1.0 μm thickness have been deposited by flash evaporation method on glass substrate at 473K substrate temperature (Ts) and under pressure 10-6 mbar. This study concentrated on the effect of Ga concentration (x) on some physical properties of GaxSb1-x thin films such as structural and optical properties. The structure of prepared films for various values of x was polycrystalline. The X-ray diffraction analy

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Publication Date
Fri Jan 11 2019
Journal Name
Iraqi Journal Of Physics
Structural and optical properties for PVA- PEG-MnCl2 composites

Polymer films of PEG and PVA and their blend with different
concentrations of MnCl2 (0, 2, 4, 6 and 10 %.wt) were study using
casting technique. The X-ray spectra of pure PEG, PVA and
PVA:PEG films and with addition of 2% concentrations from
(MnCl2) show amorphous structures. The results for FTIR show the
interaction between the filler and polymer blend results in
decreasing crystallinity with rich amorphous phase. This
amorphous nature confirms the complexation between the filler and
the polymer blend. The optical properties of (PVA:PEG/MnCl2)
contain the recording of absorbance (A) and explain that the
absorption coefficient (α), refractive index (n), extinction coefficient
(ko) and the dielectric cons

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Publication Date
Mon May 15 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Study Structural and Electrical Properties of Hg0.5Pb0.5-xSbxBa2Ca2Cu3O8+ δ Superconductors

  Mercury-lead-antimony based superconductors with the formula Hg0.5 Pb0.5xSbxBa2Ca2Cu3O8+δ (x=0, 0.10 and 0.15) have been prepared by useing three step solid state reaction processes. Electrical resistivity, using four probe technique, is used to find the transition temperature Tc. It is found from that sample Hg0.5 Pb0.5Ba2Ca2Cu3O8.437 is semiconductor , sample Hg0.5 Pb0.4Sb0.1Ba2Ca2Cu3O8.353 is normal state with metallic behaviors, while sample Hg0.5 Pb0.35Sb0.15Ba2Ca2Cu3O8.233 is superconducting state with critical transition temperature (Tc) is 126K. X-ray diffraction (XRD) analysis showed a tetragonal structure with decrease in the c-axis lattice constant for the samples doped with Sb as compared with these which have no Sb

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Publication Date
Sat Jul 03 2010
Journal Name
Baghdad Science Journal
Isochronal Studies of the Structural and Electrical Properties of CdTe Films

The paper reports the influence of annealing temperature under vacuum for one hour on the some structural and electrical properties of p-type CdTe thin films were grown at room temperature under high vacuum by using thermal evaporation technique with a mean thickness about 600nm. X-ray diffraction analysis confirms the formation of CdTe cubic phase at all annealing temperature. From investigated the electrical properties of CdTe thin films, the electrical conductivity, the majority carrier concentration, and the Hall mobility were found increase with increasing annealing temperatures.