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      • KCI등재

        Fabrication, characterization, TD-DFT, optical and electrical properties of poly (aniline-co-para nitroaniline)/ZrO2 composite for solar cell applications

        Alaa Attar,Rima D. Alharthy,Mohammed Zwawi,Mohammed Algarni,Faisal Albatati,Mohamed Bassyouni,Mohamed Helmy Abdel-Aziz,Mohamed Shafick Zoromba,A.F. Al-Hossainy 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.109 No.-

        A novel ZrO2-(aniline (AN) and p-nitroaniline (PNAn)) copolymer hybrid nanocomposite [An + PNAn/ZrO2]NC as a powder was synthesized and prepared as a thin film using the Sol-Gel spin coating tool. Optical energy bandgaps calculated by Tauc’s equation are 2.307 eV and 1.711 eV for the[An + PNAn]BD as a blend and [An + PNAn/ZrO2]NC films, respectively. Whereas the bandgaps calculatedby DFT (DMol3) are 2.396 eV and 1.696 eV for the [An + PNAn]BD and [An + PNAn/ZrO2]NC films, respectively. The blend and hybrid nanocomposite films exhibit non-ohmic current-voltage (I–V) behavior. Atlow temperatures, the conduction mechanism in [An + PNAn]BD is Schottky emission, but the Poole–Frenkel effect is prominent in ZrO2-doped films at high temperatures. The simulated values for the opticalproperties produced by CATSTEP in DFT are in good agreement with the experimental results. The photovoltaicbehavior of the solar cell was investigated. The fill factor ranged from 18.59 to 51.82 %, and thepower conversion efficiency ranged from 4.275 to 7.125 % at illumination intensities of 60 and 240 mW/cm2, respectively. The computed negative values of EHOMO and ELUMO energies revealed the product stabilityas isolated molecules matrix. The values of the optical energy gap indicate that the products are insemiconductors range.

      • KCI등재

        Combined experimental and DFT-TDDFT characterization studies of crystalline mesoporous-assembled [ZrO2]NPs and [DPPP+Gly/ZrO2]C nanocomposite thin film

        Ahmed F. Al-Hossainy,Amal Y. Sediq,Safwat A. Mahmoud 대한금속·재료학회 2021 ELECTRONIC MATERIALS LETTERS Vol.17 No.2

        [(Z)-2-((1,3-bis(diphenyl phosphaneyl) propylidene) amino) acetic acid/Zirconium oxide nanoparticles] composites thin film[DPPP + Gly/ZrO2]C is synthesized by utilizing physical vapor deposition (PVD) with a speed rate of 2000 rpm/30 s. Theoptimization of the samples was performed using density functional theory (DFT) by DMol3 and Cambridge Serial TotalEnergy Package (CASTEP) program. The [DPPP + Gly/ZrO2]C nanocomposite thin film is examined by different techniquesincluding scanning electron microscope (SEM), X-ray diffraction (XRD), proton nuclear magnetic resonance (1HNMR),and Fourier transform infrared (FT-IR). The [DPPP + Gly/ZrO2]C nanocomposite thin film with the thickness (150 ± 5 nm)is fabricated at optimization conditions. The optical constants (refractive index, n() , extinction coefficient, k() , dielectricconstants ( 1() and 2() ) and optical conductivity ( 1() and 2() )) for [DPPP + Gly/ZrO2]C nanocomposite thin film arecomputed and compared by using experiment and CATSTEP methods. The optical properties of simulated FTIR, XRD,and CATSTEP of the considered fiber nanocomposites are in somewhat compatible with the experimental study. The nanonanocomposite thin films present a promising result to be a good candidate for optoelectronics and solar cell applications.

      • KCI등재

        Physical structure, TD-DFT computations, and optical properties of hybrid nanocomposite thin film as optoelectronic devices

        M.Sh. Zoromba,H.A. Maddah,M.H. Abdel-Aziz,Ahmed F. Al-Hossainy 한국공업화학회 2022 Journal of Industrial and Engineering Chemistry Vol.112 No.-

        HCl doped-copolymer of ortho phenylene diamine and meta phenylene diamine was prepared by usingoxidative polymerization method with ferric chloride as an oxidizing agent in the existence of sodiumdedocyl sulphate as a soft template. The microporous structure thin films of hybrid copolymer/ZrO2nanocomposite [copolymer/ZrO2]NC were fabricated using a physical vapor deposition (PVD) method. The effect of addition of zirconium oxide nanoparticles [ZrO2]NPs on the physical properties of the copolymerwas discussed in the light of crystallinity and optical properties. The average crystallite size of[ZrO2]NPs is around 40 nm. The copolymer showed an absorbance of 1.18 at the wavelength (k)374 nm, which increased to 1.26 at k = 440 nm after glycine addition, also increased to 1.53 at k = 486nm after [ZrO2]NPs loading. Also, the significant changes in the absorption index and indirect/direct bandgapof the copolymer have been detected. The materials Studio 7.0 program on TDDFT/DMol3 was used tooptimize the molecular structure and perform the frequency calculations for the crystal models and isolatedmolecules. The DFT-Gaussian09W-vibration values are quite similar to the experimental data eitherin the structure or in the optical properties. The improvements in optical properties were achieved andrevealed the possibility of using the hybrid nanocomposite films in the polymers solar cell application.

      • KCI등재

        Enhancement of heavy metals recovery from aqueous solutions by cementation on a rotating cylinder using a stationary wiper

        M.S. Ahmed,T.M. Zewail,E-S.Z. El-Ashtoukhy,H.A. Farag,I.H. El Azab,F.A. Albatati,A.F. Al-Hossainy,M.Sh. Zoromba,M.H. Abdel-Aziz 한국공업화학회 2021 Journal of Industrial and Engineering Chemistry Vol.97 No.-

        The goal of the present research is to study the impact of a stationary wiper almost touching a revolvingzinc solid cylinder on the rate of Cu+2 cementation. Initial Cu+2 ions concentration, speed of rotation, andthe effect of the presence and absence of a wiper were investigated. The degree of Cu+2 cementation wasstated in relation to the mass transfer coefficient which was valued under diverse circumstances. Thepresent study showed that the mass transfer coefficient accelerates as rotation speed and quantity of Cu+2increase. The presence of a wiper enhances the degree of Cu+2 cementation by an extent that varies from1.59 to 64% subject to the operational circumstances. The present mass transfer data have beeninterrelated by dimensionless equations. The importance of such relationships in the sizing and runningof rotating cylinders used for performing diffusion- restricted reactions is underlined.

      • KCI등재

        Synthesis, structural, TD-DFT, and optical characteristics of indole derivatives

        Almutlaq N.,Elshanawany Mahmoud M.,Sayed Mostafa,Younis Osama,Ahmed Mostafa,Wachtveitl Josef,Braun Markus,Tolba Mahmoud S.,Al-Hossainy Ahmed F.,Abozeed Amina A. 한국물리학회 2023 Current Applied Physics Vol.45 No.-

        New compounds of (E)-1-(3-chloro-1H-indol-2-yl)-N-(4-methoxyphenyl)methanimine [Indol-M] and (E)-1-(4- (((3-chloro-1H-indol-2-yl)methylene)amino)phenyl)ethan-1-one [Indol-A] were synthesized and subsequently converted to thin films via physical vapor deposition technique. Numerous characterization techniques were used including FTIR, nuclear magnetic resonance, X-ray diffraction, scanning electron microscope, and optical spectroscopy. Additionally, the optimization using TD-DFTD/Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP) was performed. The XRD and FTIR spectra recorded experimentally were confirmed by TD-DFT calculations, proving their molecular structure. As determined by XRD, the crystallite size of [Indol-M]TF and [Indol-A]TF is 72.26 and 62.05 nm, respectively. SEM image depicts a one-dimensional morphological structure made up of tightly packed nanorods. The direct optical energy bandgaps computed using Tauc’s equation for the [Indol-M]TF and [Indol-A]TF are 4.49 eV and 3.31 eV, respectively. As predicted by CASTEP TD-DFT, the optical properties agree well with the experimental values. [Indol-M]TF and [Indol-A]TF present good candidates for optoelectronics and solar cell applications.

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