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Novel synthesis, DFT and investigation of the optical and electrical properties of carboxymethyl cellulose/thiobarbituric acid/copper oxide [CMC + TBA/CuO]C nanocomposite film

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Abstract

A novel synthesis blend of sodium carboxymethyl cellulose (CMC) with thiobarbituric acid (TBA) [CMC + TBA]B has been doped with CuO to study the optical and direct electrical (DC) properties of [CMC + TBA/CuO]C nanocomposite films. Different characterization techniques for [CMC]TF, [TBA]TF, [CMC + TBA]B and [CMC + TBA/CuO]C such as Fourier-transform infrared spectroscopy (FTIR), Ultraviolet–visible spectroscopy (UV-Vis), X-ray diffraction (XRD), Scanning electron microscopy (SEM) and optical properties have been used. SEM showed a good dispersion of copper oxide nanoparticles [CuO]NPs on [CMC + TBA]B film surface. The dielectric constant ε(ω), optical conductivity σ(ω) and DC properties increased and demonstrated wave-like performance with increasing [CuO]NPs ratio at hν range of 0.7 eV – 5.0 eV. Copper content [CuO]NPs increases lead to the formation of a wide variety of 3D-semiconductor networks within [CMC + TBA]B film matrix which increase optical conductivity. The optimization was performed using density functional theory (DFT) by DMol3 and Cambridge Serial Total Energy Package (CASTEP). In Experimental section by using Tauc’s equation, the results clearly show that the values of optical energy band gap \( {E}_g^{Opt} \) decreases from 2.978 eV for [CMC]TF, 2.725 eV for [TBA]TF, 2.625 eV for [CMC + TBA]B to 2.488 eV for [CMC + TBA/CuO]C. The simulated FTIR, XRD, and optical properties by Gaussian software and CATSTEP are in great agreement with the experimental study. The [CMC + TBA/CuO]C presents a good candidate for optoelectronics and solar cell applications.

The computed band gaps using Tauc’s equation, potential, SEM, AFM and MEP for [CMC + TBA/CuO]C.

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Authors and Affiliations

  1. Chemistry Department, Faculty of Science, New Valley University, 72511 Al-Wadi Al-Gadid, Al-Kharga, Egypt

    Samia M. Ibrahim & Ahmed F. Al-Hossainy

  2. Nanomaterials and Systems for Renewable Energy Laboratory, Technoparc Borj Cedria, BP 095, Hammam Lif, Tunisia

    Aymen Bourezgui

  3. Chemistry Department, Faculty of Science, Northern Border University, Arar, 1321, Saudi Arabia

    Ahmed F. Al-Hossainy

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  1. Samia M. Ibrahim
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Correspondence to Ahmed F. Al-Hossainy.

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The authors declare the following financial interests/personal relationships which may be considered as potential competing interests:

Prof. Ahmed F. Al-Hossainy

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Highlights

1- Novel synthesis of [CMC + TBA]B and [CMC + TBA/CuO]C nanocomposite film.

2- Fabrication of nanostructure thin film of [CMC]TF and [ZnCMC]TF powder used spin coating technique of thickness 150 ± 2 nm.

3- Characterization of [CuO]NPs, [CMC + TBA]B and [CMC + TBA/CuO]C nanocomposite film by using Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), thermal analysis (ATG), Scanning Electron Microscopy (SEM), DFT simulation, AFM spectroscopy, optical and electrical properties.

4- The obtained average optical energy gaps for [CMC + TBA]B and [CMC + TBA/CuO]C nanocomposite films are 2.79 eV and 2.03 eV, respectively.

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Ibrahim, S.M., Bourezgui, A. & Al-Hossainy, A.F. Novel synthesis, DFT and investigation of the optical and electrical properties of carboxymethyl cellulose/thiobarbituric acid/copper oxide [CMC + TBA/CuO]C nanocomposite film. J Polym Res 27, 264 (2020). https://doi.org/10.1007/s10965-020-02235-w

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