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Nano-Scale core effects on electronic structure properties of gallium arsenide
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Ab – initio density function theory (DFT) calculations coupled with Large Unit Cell (LUC) method were carried out to evaluate the electronic structure properties of III-V zinc blend (GaAs). The nano – scale that have dimension (1.56-2.04)nm. The Gaussian 03 computational packages has been employed through out this study to compute the electronic properties include lattice constant, energy gap, valence and conduction band width, total energy, cohesive energy and density of state etc. Results show that the total energy and energy gap are decreasing with increase the size of nano crystal . Results revealed that electronic properties converge to some limit as the size of LUC increase .

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Publication Date
Sat Dec 01 2012
Journal Name
Iraqi Journal Of Physics
Study of the electronic structure of indium gallium phosphide In0.5Ga0.5P nanocrystals
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The electronic structure of zinc blend indium gallium phosphide In0.5Ga0.5P nanocrystals which have dimension (2-2.8 nm) is investigated using the density functional theory coupled with large unit cell (LUC) for the different size core (8 ,16,54,64) atoms respectively. The investigated properties include total energy, energy gap, conduction band, valence band, cohesive energy, ionicity and density of state etc. as a function of core size and lattice constant. Results show the shape effect of increasing the core size and lattice constant on these electronic properties

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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Alloys And Compounds
Probing the effects of thermal treatment on the electronic structure and mechanical properties of Ti-doped ITO thin films
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Publication Date
Sun Jan 26 2020
Journal Name
Iraqi Journal Of Science
Electronic Structure and Optical Properties of Gaas1-Xpx: A First-Principles Study
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In this work, the effects of x-value on electrical and optical properties was studied for the two dimensional (2D)GaAs1-xPxstructure by applying the density functional theory.We found that the gallium arsenide(GaAs) and gallium phosphide(GaP) monolayers are bound to each other, while the charge transfer between these two materialsleads to tuning the band gap value between 1.5 eV for GaAs to 2.24 eV for GaP. The density of state, band structure, and optical properties are investigated in this paper.

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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
The effect of the etching time on the electrical properties of nano structure silicon
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This work presents the study of the dark current density and the capacitance for porous silicon prepared by photo-electrochemical etching for n-type silicon with laser power density of 10mw/cm2 and wavelength (650nm) under different anodization time (30,40,50,60) minute. The results obtained from this study shows different chara that different characteristic of porous diffecteristics for the different porous Silicon layers.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
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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

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Publication Date
Fri Nov 22 2019
Journal Name
Chalcogenide Letters
CONCENTRATION EFFECTS ON ELECTRONIC AND SPECTROSCOPIC PROPERTIES OF ZnCdS WURTZOIDS: A DENSITY FUNCTIONAL THEORY STUDY
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Publication Date
Tue Dec 06 2016
Journal Name
Chalcogenide Letters
THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Fri Jan 26 2024
Journal Name
Iraqi Journal Of Science
Effect of Argon Gas on the Structure and Optical Properties of Nano Titanium Oxide Prepared by PLD
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In this research the effect of laser energy by using argon gas on the some physical properties of semiconductor film of TiO2, was studied used Q-Switch Nd:YAG laser in different energies (600-1000) mJ with temperature 100 0C for glass substrate under vacuum nearly 10-3 - - , and by AFM test the roughness of films increased when the energy of laser increased too. The values of roughness between (6.77-13) nm, therefore the thicknesses increased to change from (34.88 - 165.48) nm, so the absorption of film increased because of the thickness of the film increased and we can get the optical energy gap between (3.6-3.9) eV.

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Publication Date
Sat Feb 01 2020
Journal Name
Optik
Composition effects on formation energies, electronic and vibrational properties of ZnCdS wurtzoid molecules: A DFT study
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Publication Date
Sun Dec 15 2019
Journal Name
Journal Of Baghdad College Of Dentistry
The Effects of Nano Alumina On Mechanical Properties of Room Temperature Vulcanized Maxillofacial Silicone (Pilot Study)
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Background: Facial disfigurement can be the result of a congenital anomaly, trauma or tumor surgery, in many cases the prosthetic rehabilitation is indicated. Maxillofacial prosthetic materials should have desirable and ideal physical, aesthetic, and biological properties and those properties should be kept for long period of time in order to reach patient acceptance. Silicone elastomer are the most commonly used material for facial restoration because of its favorable properties mechanically and physically as the biocompatibility and good elasticity. Aim of this study: This study aimed to evaluate the effect of addition of Aluminum oxide (Al2O3) Nano fillers in different concentrations on tear strength and hardness of VST 50F room tempe

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