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.
This contribution reports a comprehensive investigation into the structural, electronic and thermal properties of bulk and surface terbium dioxide (TbO2); a material that enjoys wide spectra of catalytic and optical applications. Our calculated lattice dimension of 5.36 Å agrees well with the corresponding experimental value at 5.22 Å. Density of states configuration of the bulk structure exhibits a semiconducting nature. Thermo-mechanical properties of bulk TbO2 were obtained based on the quasi-harmonic approximation formalism. Heat capacities, thermal expansions and bulk modulus of the bulk TbO2 were obtained under a wide range of temperatures and pressures. The dependency of these properties on operational pressure is very evident. Cle
... Show MoreCadmium sulfide (CdS) thin films with n-type semiconductor characteristics were prepared by flash evaporating method on glass substrates. Some films were annealed at 250 oC for 1hr in air. The thicknesses of the films was estimated to be 0.5µ by the spectrometer measurement. Structural, morphological, electrical, optical and photoconductivity properties of CdS films have been investigated by X-ray diffraction, AFM, the Hall effect, optical transmittance spectra and photoconductivity analysis, respectively. X-ray diffraction (XRD) pattern shows that CdS films are in the stable hexagonal crystalline structure. Using Debye Scherrerś formula, the average grain size for the samples was found to be 26 nm. The transmittance of the
... Show MoreTetragonal compound CuAl0.4Ti0.6Se2 semiconductor has been prepared by
melting the elementary elements of high purity in evacuated quartz tube under low
pressure 10-2 mbar and temperature 1100 oC about 24 hr. Single crystal has been
growth from this compound using slowly cooled average between (1-2) C/hr , also
thin films have been prepared using thermal evaporation technique and vacuum 10-6
mbar at room temperature .The structural properties have been studied for the powder
of compound of CuAl0.4Ti0.6Se2u using X-ray diffraction (XRD) . The structure of the
compound showed chalcopyrite structure with unite cell of right tetragonal and
dimensions of a=11.1776 Ao ,c=5.5888 Ao .The structure of thin films showed
The magnetic properties of a pure Nickel metal and Nickel-Zinc-Manganese ferrites having the chemical formula Ni0.1(Zn0.4Mn0.6)0.9Fe2O4 were studied. The phase formation and crystal structure was studied by using x-ray diffraction which confirmed the formation of pure single spinel cubic phase with space group (Fd3m) in the ferrite. The samples microstructure was studied with scanning electron microstructure and EDX. The magnetic properties of the ferrite and nickel metal were characterized by using a laboratory setup with a magnetic field in the range from 0-500 G. The ferrite showed perfect soft spinel phase behavior while the nickel sample showed higher magnetic loss an
... Show MoreIn this paper the effect of thermal annealing on the structural and optical properties of Antimony Selenide (Sb2Se3) is investigated. Sb2Se3 powder is evaporated on clean amorphous glass substrates at room temperature under high vacuum pressure (4.5×10-6 mbar) to form thin films. The structural investigation was done with the aid of X-ray diffraction (XRD) and atomic force microscopy (AFM). The amorphous to polycrystalline transformation of these thin films was shown by X-ray diffraction analysis after thermal annealing. These films' morphology is explained. (UV-Vis ) spectra in ranges from 300 to 1100 nm was used to examine the optical properties of the films .The absorption coefficient and optical energy gap of the investigated films are
... Show MoreIn this research, the structural and optical measurements were made on the Zinc oxide (ZnO) films prepared by two methods once by using chemical spray pyrolysis technique, and another by using thermal evaporation technique before and after irradiation by Gamma –Ray (γ – rays) from source type (Cs 137) with an energy (0.611)MeV as a function of gamma dose (0.15,0.3 and 0.45) Gy. The thickness of all films prepared by two method was about (300 ± 50) nm. XRD is used to characterize the structural properties, the results demonstrated that all samples prepared by two method before and after irradiation have polycrystalline structure with a preferred orientation (002).Also it showed that the structural properties are weakly
... Show MoreIn this research we studied the structural and optical properties of (CdTe) thin films which have been prepared by thermal evaporation deposition method on the glass substrate at R.T with thickness (450  25) nm., as a function of doping ratio with copper element in (1,3,5) % rate .The structure measurement by X-ray diffraction (XRD) analyses shows that the single phase of (CdTe) with polycrystalline structure with a preferred orientation [111]. The optical measurement shows that the (CdTe) films have a direct energy gap, and they decrease with the increase of doping ratio reaching to 5% . The optical constants are investigated and calculated, such as absorpti
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