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.
In this research, titanium dioxide nanoparticles (TiO2 NPs) were prepared through the sol-gel process at an acidic medium (pH3).TiO2 nanoparticles were prepared from titanium trichloride (TiCl3) as a precursor with Ammonium hydroxide (NH4OH) with 1:3 ratio at 50 °C. The resulting gel was dried at 70 °C to obtain the Nanocrystalline powder. The powder from the drying process was treated thermally at temperatures 500 °C and 700 °C. The crystalline structure, surface morphology, and particle size were studied by using X-ray diffraction (XRD), Atomic Force Microscopy (AFM), and Scanning Electron Microscope (SEM). The results showed (anatase) phase of titanium dioxide with the average grain size
... Show MoreA genetic algorithm model coupled with artificial neural network model was developed to find the optimal values of upstream, downstream cutoff lengths, length of floor and length of downstream protection required for a hydraulic structure. These were obtained for a given maximum difference head, depth of impervious layer and degree of anisotropy. The objective function to be minimized was the cost function with relative cost coefficients for the different dimensions obtained. Constraints used were those that satisfy a factor of safety of 2 against uplift pressure failure and 3 against piping failure.
Different cases reaching 1200 were modeled and analyzed using geo-studio modeling, with different values of input variables. The soil wa
The Dirichlet process is an important fundamental object in nonparametric Bayesian modelling, applied to a wide range of problems in machine learning, statistics, and bioinformatics, among other fields. This flexible stochastic process models rich data structures with unknown or evolving number of clusters. It is a valuable tool for encoding the true complexity of real-world data in computer models. Our results show that the Dirichlet process improves, both in distribution density and in signal-to-noise ratio, with larger sample size; achieves slow decay rate to its base distribution; has improved convergence and stability; and thrives with a Gaussian base distribution, which is much better than the Gamma distribution. The performance depen
... Show MoreThis study focused on benthic algae (epipelic and attached algae on concrete lining stream) in Bani-Hassan stream in Holly Karbala, Iraq. The qualitative and quantitative studies of benthic algae were done by collecting 240 samples from five sites in the study area for the period from December 2012 to November 2013. Also, the environmental variables of the stream were examined in term of temporary and spatial. The results showed that the stream was alkaline, hard, oligohaline and a well aerated. The total nitrogen to the total phosphorus (TN: TP) ratio indicates nitrogen limitation. 129 species of benthic algae belonging to 57 genera were identified. Bacillariophyceae (diatoms) was the predominant taxon (95 species) followed by Chlorophyce
... Show MoreAmid the growing demand for multifunctional and environmentally benign materials, lead-free double perovskites have emerged as a strategically important development in advanced functional materials research. This study presents the synthesis of Ba2PrMnO6 (BPMO) double perovskite nanocrystals for the first time via a hydrothermal method, and a comprehensive evaluation has been conducted using the density functional theory (DFT) framework. Structural, thermodynamic, electronic, optical, and mechanical properties were investigated through X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, FESEM/EDX, FTIR, and density functional theory (DFT) calculations. XRD confirms a stable tetragonal I4/m phase with experimental lattice con
... Show MoreStructural, optical, and electrical properties of thin films of CdS : Zn prepared by the solution – growth technique are reported as a function of zinc concentration. CdS are window layers influencing the photovoltaic response of CIS solar cells. The zinc doping concentration was varied from 0.05 to 0.5 wt %, zinc doping apparently increase the band gap and lowers the resistivity. All beneficial optical properties of chemically deposited CdS thin films for application as window material in heterojunction optoelectronic devices are retained. Heat treatment in air at 400 °C for 1h modify crystalline structure, optical, and electrical properties of solution growth deposited CdS : Zn films.
In this paper, CdS/Si hetrojunction solar cell has been made by
Chemical Bath Deposition (CBD) of CdS thin film on to
monocrystalline silicon substrate. XRD measurements approved that
CdS film is changing the structure of CdS films from mixed
hexagonal and cubic phase to the hexagonal phase with [101]
predominant orientation. I-V characterization of the hetrojunction
shows good rectification, with high spectral responsivity of 0.41
A/W, quantum efficiency 90%,and specific detectivity 2.9*1014
cmHz1/2W -1 .
Spin coating technique used to prepare ZnPc, CdS and ZnPc/CdS blend thin films, these films annealed at 423K for 1h, 2h and 3h. Optical behavior of these films were examined using UV-Vis. and PL. The absorption spectrum of ZnPc shows a decreasing in absorption with the increase of annealing time while CdS spectrum give a clearly absorption peak at~510 nm. Energy gap of ZnPc increases from 1.41 to 1.52 eV by increasing the annealing time. Eg of CdS decrease by increasing annealing time, from 2.3 eV to 2.2 eV. The intensities of the peaks obtained from PL spectra were strongly dependent on annealing time and confirmed the results obtained from UV-Vis. D.C. conductivity measurement showed that all the thin films have two differen
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