A first-principles study of the electronic, structural, and optical properties of CrN and Mo:CrN clusters
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Abstract
Epidemics that afflict humankind are descending renewed, plaguing them in the place and time they spread.
- The epidemic affects individuals and the movement of societies, and its treatment requires dealing with it according to Sharia, taking into account the current data and developments.
- Integrative jurisprudence: it is intended to know the practical legal rulings deduced from the combination of evidence of two or more sciences related to one topic related to it, and among these calamities is the Corona Covid-19 pandemic.
- It is permissible to use sterile materials that contain a percentage of alcohol in sterilizing hands and fogging places, including mosques.
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... Show MoreThe study effect Graphene on optical and electrical properties of glass prepared on glass substrates using sol–gel dip-coating technique. The deposited film of about (60-100±5%) nm thick. Optical and electrical properties of the films were studied under different preparation conditions, such as graphene concentration of 2, 4, 6 and 8 wt%. The results show that the optical band gap for glass-graphene films decreasing after adding the graphene. Calculated optical constants, such as transmittance, extinction coefficient are changing after adding graphene. The structural morphology and composition of elements for the samples have been demonstrated using SEM and EDX. The electrical properties of films include DC electrical conductivity; we
... Show MoreIn this work the structural, electrical and optical Properties of CuO semiconductor films had been studied, which prepared at three thickness (100, 200 and 500 nm) by spray pyrolysis method at 573K substrate temperatures on glass substrates from 0.2M CuCl2•2H2O dissolved in alcohol. Structural Properties shows that the films have only a polycrystalline CuO phase with preferential orientation in the (111) direction, the dc conductivity shows that all films have two activation energies, Ea1 (0.45-0.66 eV) and Ea2 (0.055-.0185 eV), CuO films have CBH (Correlated Barrier Hopping) mechanism for ac-conductivity. The energy gap between (1.5-1.85 eV).
Density 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.
The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
... Show MoreCadmium sulfide and Aluminum doped CdS thin films were prepared by thermal evaporation technique in vacuum on a heated glass substrates at 373K. A comparison between the optical properties of the pure and doped films was made through measuring and analyzing the transmittance curves, and the effect of the annealing temperature on these properties were estimated. All the films were found to exhibit high transmittance in the visible/ near infrared region from 500nm to 1100nm.The optical band gap energy was found to be in the range 2.68-2.60 eV and 2.65-2.44 eV for CdS and CdS:Al respectively , with changing the annealing temperature from room temperature to 423K.Optical constants such as refractive index, extinction coefficient, and complex di
... Show MoreEven though in recent decades a bulk of studies have been accomplished on the use of communicative language teaching (CLT) in English as a foreign language (EFL) environments, fairly a limited numbers of studies precisely dealt with investigating the attitudes of language teachers, students and supervisors concerning the principals of CLT in the context of Iraq. Henceforth, this study was designed to delve into the attitudes of teachers, learners and supervisors about the implementation. To this end, the study was accomplished using a mixed method design. The present study was carried out in two phases: designing and using a questionnaire plus interviewing the teachers, students and supervisors (51 language learners, 41 teachers and
... Show MoreLinear and nonlinear optical properties of epoxy/ Al2O3 nanocomposites system were studied for epoxy neat and (0.5, 1.5, 3, and 5) % Al2O3 nanocomposites.The band gap of epoxy and its nanocomposites was obtained at these weight ratios. Nonlinear optical properties experiments were performed using Q-switched Nd:YAG laser z-scan system.These experiments were carried out for different parameters: wavelengths (1064 nm and 532 nm), laser intensities (0.530, 0.679, and 0.772) GW/cm2 and weight ratio of Al2O3 nanocomposites. The results showed that the band gaps were decreased with increasing the weight ratio of nanoalumina except at 5wt% and the nonlinear refractive index coefficient is directly proportional to the incident intensities while o
... Show MorePolyaniline polymer has been prepared by chemical oxidation
polymerization method in laboratory successfully. The PANI and
(PVA+PVP) as a polymer blends in different percentage (30%, 50%,
70%) from Polyaniline was prepared. The sample was studies as
optical properties by UV-vis spectrophotometer at (400-700) nm.
The result of optical energy gap was 2.23 eV for pure (PVA+ PVP)
and with additive was increasing with increasing PANI concentration
to become (2.49 for 30% to 2.52 for 70%) PANI. The goal of this
project is prepare triple blend polymer and study the effect when add
conductive polymer (Polyaniline) on the optical properties and
calculate optical constant as energy gap, refractive index, dielectric