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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
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
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Publication Date
Mon May 14 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Investigation of the Structural, Optical and Electrical Properties of AgInSe2 Thin Films

  The Silver1Indium1Selenide (AgInSe2) (AIS) thin1films of (3001±20) nm thickness  have been1prepared2from the compound alloys2using thermal evaporation2 technique onto the glass2substrate at room temperature, with a deposition rate2(3±0.1) nm2sec-1.

The2structural, optical and electrical3properties have been studied3at different annealing3temperatures (Ta=450, 550 and 650) K.

The amount3or (concentration) of the elements3(Ag, In, Se) in the  prepared alloy3was verified using  an

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
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Publication Date
Mon Jul 20 2020
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Thickness Effect of CuAlTe2 Thin Films on Morphological, Structural and Visual Properties

     CuAlTe2 thin films were evaporation on glass substrates using the technique of thermal evaporation at different range of thickness (200,300,400and500) ±2nm. The structures of these films were investigated by X-ray diffraction method; showing that films possess a good crystalline in tetragonal structure. AFM showed that the grain size increased from (70.55-99.40) nm and the roughness increased from (2.08-3.65) nm by increasing the thickness from (200-500) nm. The optical properties measurements, such as absorbance, transmtance, reflectance, and optical constant as a function of wavelength showed that the direct energy gap decreased from (2.4-2.34) eV by the gain of the thickness.

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Publication Date
Thu May 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Optical and Structural Properties of SnO2 Thin Films Prepared by Sputtering Method

SnO2 thin films of different two thicknesses were prepared an glass substrate by DC magnetron sputtering. The crystal structure and orientation of the films were investigated by XRD patterns. All the deposited films are polycrystalline. The grain size was calculated as 25.35, 28.8 nm. Morphological and compositions of the films were performed by SEM and EDX analyses respectively. The films appeared compact and rougher surface in nature. The allowed direct band gap was evaluated as 3.85 eV, and other optical constants such as refractive index, extinction coefficient, real and imaginary parts of dielectric constants were determined from transmittance spectrum in the wavelength range (300-900) nm and also analyzed.
 

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Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Structural and Magnetic Properties of MnxZn1-xFe2O4 Prepared via Sol-Gel Method

      Manganese-zinc ferrite MnxZn1-xFe2O4 (MnZnF) powder was prepared using the sol-gel method. The morphological, structural, and magnetic properties of MnZnF powder were studied using X-ray diffraction (XRD), atomic force microscopy (AFM), energy dispersive X-ray (EDX), field emission-scanning electron microscopes (FE-SEM), and vibrating sample magnetometers (VSM). The XRD results showed that the MnxZn1-xFe2O4 that was formed had a trigonal crystalline structure. AFM results showed that the average diameter of Manganese-Zinc Ferrite is 55.35 nm, indicating that the sample has a nanostructure dimension. The EDX spectrum revealed the presence of transition metals (Mn, Fe, Zn, and O) in Mang

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
Structural and Electrical Properties Dependence on Annealing Temperature of Bi Thin Films

In this work the effect of annealing temperature on the structure and the electrical properties of Bi thin films was studied, the Bi films were deposited on glass substrates at room temperature by thermal evaporation technique with thickness (0.4 µm) and rate of deposition equal to 6.66Å/sec, all samples are annealed in a vacuum for one hour. The X-ray diffraction analysis shows that the prepared samples are polycrystalline and it exhibits hexagonal structure. The electrical properties of these films were studied with different annealing temperatures, the d.c conductivity for films decreases from 16.42 ? 10-2 at 343K to 10.11?10-2 (?.cm)-1 at 363K. The electrical activation energies Ea1 and Ea2 increase from 0.031 to 0.049eV and

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Publication Date
Sun Jun 21 2020
Journal Name
Baghdad Science Journal
Structural and Thermal Unusual Properties in Invar Behavior of Ni-Mn Alloys

The Invar effect in 3D transition metal such as Ni and Mn, were prepared on a series composition of binary Ni1-xMnx system with x=0.3, 0.5, 0.8 by using powder metallurgy technique. In this work, the characterization of structural and thermal properties have been investigated experimentally by X-ray diffraction, thermal expansion coefficient and vibrating sample magnetometer (VSM) techniques. The results show that anonymously negative thermal expansion coefficient are changeable in the structure. The results were explained due to the instability relation between magnetic spins with lattice distortion on some of ferromagnetic metals.    

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Publication Date
Wed Aug 31 2022
Journal Name
Iraqi Journal Of Science
Structural, Gas Sensing and Dielectric Properties of HoXFe1-X FeO3 Perovskite Compound

Environmental pollutions and resources depletion motivates scientific research to innovate technologies for sustainable productive systems. To develop gas sensing substance with optimized performance a perovskite compound of HoxFe1-x FeO3 (where x= 0, 0.01, 0.03 and 0.05) were prepared by standard solid state reaction technique. The crystal structure was studied by XRD, which confirmed the formation of polycrystalline orthorhombic structure with space group Pbnm type perovskite. The preferred crystal growth of the main peak was (211). The structural parameters were also calculated and it was found that the lattice constants and particle size increased with the Ho doping ratio. The electrical properties were studied using the Hall effect,

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Publication Date
Sun Apr 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Structural and Electrical Properties of InSb Films Prepared By Flash Evaporation Technique

 Indium antimony (InSb) alloy were prepared successfully. The InSb films were prepared by flash thermal evaporation technique on glass and Si p-type substrate at various substrate temperatures (Ts= 423,448,473, and 498 K).       The compounds concentrations for prepared alloy were examined by using Atomic Absorption Spectroscopy (AAS) and X-ray fluorescence (XRF). The structure of prepared InSb alloy and films deposited at various Ts were examined by X-ray diffraction (XRD).It was found that all prepared InSb alloy and films were polycrystalline with (111) preferential direction .       The electrical properties of the films are studied with the varying Ts. It is found that

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