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Investigation of the vibrational spectral and electronic properties for ZnxBe7-xO7 wurtzoid via DFT approximation

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Publication Date
Thu Jun 10 2021
Journal Name
Journal Of Kufa−physics
Publication Date
Sat Jan 01 2022
Journal Name
3rd International Scientific Conference Of Alkafeel University (iscku 2021)
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Publication Date
Wed Nov 01 2023
Journal Name
College Of Physical Education And Sports Science
Publication Date
Tue Dec 01 2009
Journal Name
Iraqi Journal Of Physics
Study of the Electronic Properties and Hall Effect of Amorphous Si1-xGex:H Thin Films

The electronic properties and Hall effect of thin amorphous Si1-xGex:H films of thickness (350 nm) have been studied such as dc conductivity, activation energy, Hall coefficient under magnetic field (0.257 Tesla) for measuring carrier density of electrons and holes and Hall mobility as a function of germanium content (x = 0–1), deposition temperature (303-503) K and dopant concentration for Al and As in the range (0-3.5)%. The composition of the alloys and films were determined by using energy dispersive spectroscopy (EDS) and X-ray photoelectron spectroscopy (XPS).
This study showed that dc conductivity of a-Si1-xGex:H thin films is found to increase with increasing Ge content and dopant concentration, whereas conductivity activati

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Publication Date
Sat Feb 01 2020
Journal Name
Energy Reports
Study of photoemission and electronic properties of dye-sensitized solar cells

We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of

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Publication Date
Mon May 15 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Vibrational Zero-Point Energies of Iodo Compounds

   In this study, the contribution of the bond C–I has been derived and incorporated in empirical formula to calculate zero-point energies (ZPE) of Iodo compounds. The calculated ZPE for 38 molecules containing this bond correlate well with experimental values. The comparison of these results with semiempirical (AM1) ZPE appears very satisfactory

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations

Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.

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Publication Date
Mon Jan 01 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Publication Date
Mon May 14 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Investigation of the Structural, Optical and Electrical Properties of AgInSe2 Thin Films

  The Silver1Indium1Selenide (AgInSe2) (AIS) thin1films of (3001±20) nm thickness  have been1prepared2from the compound alloys2using thermal evaporation2 technique onto the glass2substrate at room temperature, with a deposition rate2(3±0.1) nm2sec-1.

The2structural, optical and electrical3properties have been studied3at different annealing3temperatures (Ta=450, 550 and 650) K.

The amount3or (concentration) of the elements3(Ag, In, Se) in the  prepared alloy3was verified using  an

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Publication Date
Fri Nov 24 2023
Journal Name
Iraqi Journal Of Science
Theoretical Study of Electronic Properties and Vibration Frequencies for Tri-Rings Layer (6, 0) Linear (Zigzag) SWCNT

DFT (3-21G, 6-31G and 6-311G/ B3LYP) and Semi-empirical PM3 methods were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) of the Tri-rings layer (6,0) Zigzag single wall carbon nanotube (SWCNT) at their equilibrium geometries which was found to have D6h symmetry point group with C-C bond alternation in all tube rings.as well as mono ring layer. Assignments of the modes of vibration were done depending on the pictures of their modes applying by Gaussian 03 program. The whole relations for the vibration modes were also done including (CH stretching, CC stretching, deformation in plane of the molecule (δCH, δring and δCCC), deformation out of plane of the molecule (CH and

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