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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
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Radiation Effect on the Optical& Structural Properties of CdTe: Zn thin Films

The Films of CdTe:Zn were prepared on a glass by using vacuum vapor deposition technique .The x-ray diffraction pattern revealed that the films have polycrystalline with FCC structure and the preferred orientation was along (111) plane.  The films were exposed to a low dose of gamma ray.(5µCi for 30 days) Transmission and absorptance spectra were recorded in the range of (400-1100) nm before and after irradiation. It was found that irradiation has a clear effect on the optical and structural properties which include the transmition and absorption spectra, extinction coefficient, refractive index, and the energy gap.

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Publication Date
Wed Aug 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Optical Properties & Structural of Dioxide Thin Films Prepared by Chemical Spray Pyrolysis

 X-ray diffraction pattern reveled the tetragonal crystal system of SnO2  Thin films of SnO2 were prepared on glass substrates using Spray Pyrolysis Technique. The absorption and transmition spectra were recorded in the rang of 300-900nm,  the   spectral   dependences   of   absorption coefficient were calculated   from   transmission spectra. The direct and allowed optical  energy gap has been evaluated from plots of   (αhÏ…)²  vs. (hÏ…) . The energy gap was found to be  2.4-2.6eV.  The optical constant such as extinction coefficient( k )  and absorption coefficient ( α) have been evaluated. 

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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Study the structural and optical properties of titanium oxide thin film, doped with chromium prepared in Sol-Gel method

This paper presents the effect of Cr doping on the optical and structural properties of TiO2 films synthesized by sol-gel and deposited by the dip- coating technique. The characteristics of pure and Cr-doped TiO2 were studied by absorption and X-ray diffraction measurement. The spectrum of UV absorption of TiO2 chromium concentrations indicates a red shift; therefore, the energy gap decreases with increased doping. The minimum value of energy gap (2.5 eV) is found at concentration of 4 %. XRD measurements show that the anatase phase is shown for all thin films. Surface morphology measurement by atomic force microscope (AFM) showed that the roughness of thin films decrease with doping and has a minimum value with 4 wt % doping ratio.

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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Structural and transition tempreature of HgPb

solid state reaction technique (SSR) was used to prepare high-Tc phase in superconductors the effect of additional Pb to was investigated it has been found

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Publication Date
Wed Aug 04 2021
Journal Name
Ibn Al-haitham International Conference For Pure And Applied Science (ihicps)
Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Non-thermal plasma effects on of structural and optical properties of Nio:Li thin films prepared by the spray pyrolysis technique

In this research ,Undoped Nio and 1%Li doped Nio thin films were deposited utilizing chemical spray pyrolysis on the glass substrates heated (450C). The effects of non-thermal plasma on the structural and optical properties were studied. XRD measurement shows that Nio and Nio:1%Li films were found to be polycrystalline and have cubic structure with a preferred orientation (111). Decreased crystal size after exposure especially at (7) sec. AFM data indicate that the surface roughness average and (RMS) values of the prepared doped films are increasing after exposure to plasma, the transmittance increases after doped samples exposure to plasma, it was found that the energy gap value decreased when doped samples exposure to plasma, also, thickn

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Publication Date
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
Effect of Dopant Concentration on the Structural, Optical and Sensing Properties of (SnO2)1-x(TiO2:CuO)x Sprayed Films

      Spray pyrolysis technique was subjected to synthesized (SnO2)1-x (TiO2: CuO) x Thin films on different substrates like glass and single crystal silicon using. The structure of the deposited films was studied using x-ray diffraction. A more pronounced diffraction peaks of SnO2 while no peaks of (CuO , TiO2 ) phase appear in the X-ray profiles by increasing of the content of (TiO2 , CuO) in the sprayed films. Mixing concentration (TiO2 , CuO) influences on the size of the crystallites of the SnO2 films ,the size of crystallites of the spray paralyzed oxide films change in regular manner by increasing of (TiO

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Publication Date
Thu Feb 27 2020
Journal Name
Iraqi Journal Of Science
Impact of ZnO Atomic Ratio on Structural, Morphological and Some Optical Properties of (SnO2)1-x (ZnO)x Thin Films

In this work, SnO2 and (SnO2)1-x(ZnO)x composite thin films with different ZnO atomic ratios (x=0, 5, 10, 15 and 20%) were prepared by pulsed laser deposition technique on clean glass substrates at room temperature without any treatment. The deposited thin films were characterized by x-ray diffraction atomic force microscope  and UV-visible spectrophotometer to study the effect of the ZnO atomic ratio on their structural, morphological and optical properties. It was found that the crystallinety and the crystalline size vary according to ZnO atomic ratio. The surface appeared as longitudinal structures which was convert to spherical shapes with increasing ZnO atomic ratio. The optical trans

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Publication Date
Mon May 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Influence of Sn Dopant on the Some Structural and Optical Properties of Pure Cadmium Oxide(CdO) Thin Films

 In this research , pure Cadmium Oxide thin films were prepared by  thermal  evaporation Under  vacuum  method , where  pure cadmium  metal was  deposited on  glass  Substrate in Room temperature (300K) at thickness (400 ± 30) nm with Deposition rate(1.1 ± 0.1) nm/sec   And  then  we  oxidize a pure  cadmium  Film  in Temperature ( 350ºC ) for  one  hour  with existence air flow.       This  research  contained  study of   the  influence  of  doping  process  by  Tin metal (Sn) with two different  ratios (1,3) %  at  substrate temperature (473K ) on th

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