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.
In this research, we studied the structural properties of SnO2 films nanostructure which prepared by chemical spray pyrolysis method at room temperature on the rules of glass heated (400oC) with rate of spraying (2.5 ml/ min). The effect of annealing temperaturs (450,500,550,600 and 650oC) for two hours on those properties has been indicated. The results of x-ray diffraction showed that all of the prepared films were polycrystalline with tetragonal type and orientation was (110) for all models before and after annealing, and the annealing led to an increase in the grain size. The full width at half maximum (FWHM) values of the (110) peaks of the films decreased from 1.492o to 1.064o with increasing annealing temperature .The surface morp
... Show MoreDensity Functional Theory at the generalized-gradient approximation level coupled with large unit cell method is used to simulate the electronic structure of (II-VI) zinc-blende cadmium sulfide nanocrystals that have dimensions 2-2.5 nm. The calculated properties include lattice constant, conduction and valence bands width, energy of the highest occupied orbital, energy of the lowest unoccupied orbital, energy gap, density of states etc. Results show that lattice constant and energy gap converge to definite values. However, highest occupied orbital, lowest unoccupied orbital fluctuates indefinitely depending on the shape of the nanocrystal.
In this work, a reactive DC magnetron sputtering technique was used to prepare TiO2 thin films. The variation in argon and oxygen gases mixing ratios (4:1, 2:1, 1:1, 1:2, 1:4) was used to achieve optimal properties for gas sensing. In addition, an analysis of the optical XRD properties of TiO2 thin films is presented. High-quality and uniform nanocrystalline films were obtained at a working gas pressure of 0.25 mbar and 1:4 (Ar/O2) gas mixture. The optical properties showed a transparent thin film with uniform adherence to the substrate. The average transmission of the TiO2 films deposited on the glass substrates was higher than 95% over the range of 400 to 800 nm.
... Show MoreIn this study the as-deposited and heat treated at 423K of conductive blend graphene oxide (GO)/ poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) thin films was prepared with different PEDOT:PSS concentration (0, 0.25, 0.5, 0.75 and 1)w/w on pre-cleaned glass substrate by spin coater. The XRD analysis indicate the existence of the preffered peak (001) of GO around 2θ=8.24° which is domain in all GO/ PEDOT:PSS films characterized for GO, this result approve the good quality of the PEDOT:PSS dispersion in GO, this peak shifted to the lower 2θ with increasing PEDOT:PSS concentration and after annealing process. The scanning electron microscopy (SEM) images and atomic force microscopy (AFM) clearly sh
... Show MoreSoil stabilization with liquid asphalt is considered as a sustainable step towards roadway construction on problematic subgrade soil, there are no requirements to import good quality materials or to implement energy consumption, but to mix the readily available soil with liquid asphalt through the cold mix technique. In this work, collapsible soil obtained from Nasiriya was mixed with asphalt emulsion, lime, and combinations of lime and asphalt emulsion (combined stabilization) and tested in the laboratory for California bearing ratio in dry and soaked conditions. Field trial sections have been prepared with the same combinations and subjected to plate bearing test. The influence of combined stabilization on the structural properties in ter
... Show MoreBixSb2-xTe3 alloys with different ratios of Bi (x=0, 0.1, 0.3, 0.5, and 2) have been prepared, Thin films of these alloys were prepared using thermal evaporation method under vacuum of 10-5 Torr on glass substrates at room temperature with different deposition rate (0.16, 0.5, 0.83) nm/sec for thickness (100, 300, 500) respectively. The X–ray diffraction measurements for BixSb2-xTe3 bulk and thin films indicate the polycrystalline structure with a strong intensity of peak of plane (015) preferred orientation with additional peaks, (0015) and (1010 ) reflections planes, which is meaning that all films present a very good texture along the (015) plane axis at different intensities for each thin film for different thickness. AFM measureme
... Show MoreIn this study, the effect of the annealing temperature on the material properties and the structural properties of cuprous oxide was studied in order to investigate how the annealing temperature affects the material properties, and the temperature varied between 200℃, 300℃, 400℃ and 500 ℃ and was unannealed. The physical properties of the cuprous oxide were measured by X-ray diffraction (XRD). The XRD patterns showed that the Cu2O nanoparticles were highly pure, crystalline, and nano-sized. From the XRD results, we found the pure cuprite (Cu2O) phase. The values of crystal size were discovered and calculated by the Halder-Wagner and Size-Strain Plot (SSP) methods, respectively. The crystallite size increased
... Show MoreThe structural properties of the CuO nanopowder oxide prepared reflux technique
without any templates or surfactant, using copper nitrate hydrate (Cu(NO)3 3H2O) in deionized
water with aqueous ammonia solution are reported. The Xrd analysis data and processing in origin
pro program used to get FWHM and integral width to study the effect of different synthesis times
was studied on the structural properties. It was found that values of crystal sizes are 17.274nm,
17.746nm, and 18.560nm, the size of nanoparticles is determined by Halder-Wagner, and 15.796
nm, 15.851nm, and 16.52nm, were calculated by Size-Strain Plot (SSP) method. The Sample was
considered to determine physical and microstructural paramete
Aluminum doped zinc selenide ZnSe/n-Si thin films of (250∓20 nm) thickness with (0.01, 0.02 and 0.03), are depositing on the two type of substrate (glass and n-Si) to manufacture (ZnSe/n-Si) solar cell through using thermal vacuum evaporation procedure. physical and optoelectronic properties were examined for the samples. X-Ray and AFM techniques are using to study the structure properties. The energy band gap of as-deposited ZnSe thin films for changed dopant ratio were ranging from (2.6-2.68 eV). The results of Hall effect show that pure and doping films were (p-type), and the concentration carriers and the carriers mobility increases with increase Al-dopant ratio. The (C-V) have shown that the heterojunction were of abrupt type. In add
... Show More