This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentally. The elastic stiffness coefficients of MoN in hexagonal structure revealed that it is stable elastically; in contrast to the cubic structure. The temperature dependence on the bulk modulus is more profound on the dense cubic phase than on the hexagonal phase. Overall, the two considered structures of molybdenum nitride display very minimal harmonic effects, evidenced by the slight variation of thermal and mechanical properties with the increase of pressure and temperature. The optical conductivity of both phases near a zero photon energy coincides well with their metallic character inferred by their corresponding DOS curves. It is expected that the thermo-elastic properties of saturated molybdenum nitrides reported in this study will aid in the continuous pursuit to enhance their catalytic and mechanical utilizations.
In this research thin films of (CdTe) have been prepared as pure and doped by Zn
with different ratios (1,2,3,4,5)% at thickness (400+25)nm with deposition rate (2±0.1)nm,
deposited on glass substrate at R.T. by using thermal evaporation in vacuum . All samples
were annealed at temperature (523,573,623,673)K at 1h.
The structural prop erties of all prepared thin films, doped and undoped have been
studied by using XRD. The analysis reveals that the structures of the films were
polycrystalline and typed cubic with a preferred orientation along (111) plane for the
undoped films with (2,3)% of zinc , and shifting (2ÆŸ) for doped films . The annealing films
at temperature 573 K and Zn:3% show decreasing in
The pure and Sb doped GeSe thin films have been prepared by thermal flash evaporation technique. Both the structural and optical measurement were carried out for as deposited and annealed films at different annealing temperatures.XRD spectra revealed that the all films have one significant broad amorphous peak except for pure GeSe thin film which annealed at 573 K, it has sharp peak belong to orthorhombic structure nearly at 2θ=33o . The results of the optical studies showed that the optical transition is direct and indirect allowed. The energy gap in general increased with increasing annealing temperature and decreased with increase the ratio of Sb dopant. The optical parameters such as refractive index, extinction coefficient and r
... Show MoreIn this study, pure SnO2 Nanoparticles doped with Cu were synthesized by a chemical precipitation method. Using SnCl2.2H2O, CuCl2.2H2O as raw materials, the materials were annealed at 550°C for 3 hours in order to improve crystallization. The XRD results showed that the samples crystallized in the tetragonal rutile type SnO2 stage. As the average SnO2 crystal size is pure 9nm and varies with the change of Cu doping (0.5%, 1%, 1.5%, 2%, 2.5%, 3%),( 8.35, 8.36, 8.67, 9 ,7, 8.86)nm respectively an increase in crystal size to 2.5% decreases at this rate and that the crystal of SnO2 does not change with the introduction of Cu, and S
... Show Moreoptical properties of pure poly(vinyl Alcohol) films and poly(vinyl Alcohol) doped with methyl red were study, different percentage prepared with constant thickness using casting technique. Absorption, Transmission spectra have been recorded in order to study the optical parameters such as absorption coefficient, energy gap, refractive index, Extinction coefficient and dispersion parameters were measured in the wavelength range (200-800)nm. This study reveals that the optical properties of PVA affect by increasing the impurity concentration.
In this work, nanostructure zinc sulfide (ZnS) thin films at temperature of substrate 450 oC and thickness (120) nm have been produced by chemical spray pyrolysis method. The X-Ray Diffraction (XRD) measurements of the film showed that they have a polycrystalline structure and possessed a hexagonal phase with strong crystalline orientation of (103). The grain size was measured using scanning electron microscope (SEM) which was approximately equal to 80 nm. The linear optical measurements showed that ZnS nanostructure has direct energy gap. Nonlinear optical properties experiments were performed using Q-switched 532 nm Nd:YAG laser Z-scan system. The nonlinear refractive index (n2) and nonlinear absorption coefficient (β) estimated for Z
... Show MoreOptical properties of chromium oxide (Cr2O3) thin films which were prepared by pulse laser deposition method, onto glass substrates. Different laser energy (500-900) mJ were used to obtain Cr2O3 thin films with thickness ranging from 177.3 to 372.4 nm were measured using Tolansky method. Then films were annealed at temperature equal to 300 °C. Absorption spectra were used to determine the absorption coefficient of the films, and the effects of the annealing temperature on the absorption coefficient were investigated. The absorption edge shifted to red range of wavelength, and the optical constants of Cr2O3 films increases as the annealing temperature increased to 300 °C. X-ray diffraction (XRD) study reveals that Cr2O3 thin films are a
... Show More In this research we prepared thin films from pure polymer (polyvinyl alcohol PVA )and doped with CuO with concentration 8% ,and Fe2Cl3 at different concentrations (1,5,8)%.This films were prepared by casting method and placed in Britidish (4cm diameter )with thickness(200±5)μm.Through the investigation of(X-ray )diffraction it is found all that the samples have polycrystalline structure .Also we measurement the optical properties from this films such as absorption ,transmittion spectra ,absorption coefficient ,energy gap ,extinction coefficient ,refraction index ,finesse coefficient ,the dielectric constant with two parts the real and the imaginary and the optical conductivity .
In the present work we prepared heterojunction not homogenous CdS/:In/Cu2S) by spray and displacement methods on glass substrate , CdS:In films prepared by different impurities constration. Cu2S prepared by chemical displacement method to improve the junction properties , structural and optical properties of the deposited films was achieved . The study shows that the film polycrystalline by XRD result for all film and the energy gap was direct to 2.38 eV with no effect on this value by impurities at this constration .
Undoped and Co-doped zinc oxide (CZO) thin films have been prepared by spray pyrolysis technique using solution of zinc acetate and cobalt chloride. The effect of Co dopants on structural and optical properties has been investigated. The films were found to exhibit maximum transmittance (~90%) and low absorbance. The structural properties of the deposited films were examined by x-ray diffraction (XRD). These films, deposited on glass substrates at (400? C), have a polycrystalline texture with a wurtzite hexagonal structure, and the grain size was decreased with increasing Co concentration, and no change was observed in lattice constants while the optical band gap decreased from (3.18-3.02) eV for direct allowed transition. Other parameters
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