Abstract
In present work, the nanostructures of silicon carbide(SiC) and copper oxide(CuO) doped transparent polymer(PVA) were designed to employ in various nanosemiconductors and optics devices with excellent optical and electronic properties compared of others nanosystems. The optimized geometrical parameters, electronic and spectroscopic properties of PVA/SiC/CuO nanostructures were investigated. The optimization parameters included both bonds and angles. The structural and electronic properties involved the (total energy, electronic state, energy gap, electrochemical hardness, electronic softness and electrophilicity) as well as spectral properties, which involved IR and UV–Visible. The results showed good obtained relax for nanocomposites from the used density functional theory (DFT). The results indicated that the nanocomposites have high electronic softness and electrophilicity with lower electrochemical hardness. The addition of SiC leads to decrease the energy gap from 7.184 to 2.604 eV while the addition of CuO reduces the energy gap from 7.184 to 4.229 eV, these global results gave important electronic applications. Finally, the obtained results showed that the PVA/SiC/CuO nonocomposites have good structure, optical and electronic properties which make them can be useful as nanosemiconductors materials to use in many nanoelectronics and optics applications.
Similar content being viewed by others
Data availability
Yes, the data are available.
References
Ahmed, H., Hashim, A.: Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices. J Mol Model 26, 210 (2020). https://doi.org/10.1007/s00894-020-04479-1
Ahmed, H., Hashim, A.: Lightweight, flexible and high energies absorption property of PbO2 doped polymer blend for various renewable approaches. Trans. Electr. Electron. Mater. 22, 335–345 (2021). https://doi.org/10.1007/s42341-020-00244-6
Ahmed, H., Hashim, A.: Design and tailoring the optical and electronic characteristics of silicon doped PS/SnS2 new composites for nano-semiconductors devices. SILICON (2021). https://doi.org/10.1007/s12633-021-01449-x
Ahmed, H., Hashim, A.: Structure, optical, electronic and chemical characteristics of novel (PVA-CoO) structure doped with silicon carbide. SILICON 13, 4331–4344 (2021). https://doi.org/10.1007/s12633-020-00723-8
Ahmed, H., Hashim, A.: Exploring the design, optical and electronic characteristics of silicon doped (PS-B) new structures for electronics and renewable approaches. SILICON (2021). https://doi.org/10.1007/s12633-021-01465-x
Ahmed, H., Hashim, A.: Structural, optical and electronic properties of silicon carbide doped PVA/NiO for low cost electronics applications. SILICON 13, 1509–1518 (2021). https://doi.org/10.1007/s12633-020-00543-w
Ahmed, H., Hashim, A.: Geometry optimization, optical and electronic characteristics of novel PVA/PEO/SiC structure for electronics applications. SILICON 13, 2639–2644 (2021). https://doi.org/10.1007/s12633-020-00620-0
Ahmed, H., Hashim, A.: Exploring the characteristics of new structure based on silicon doped organic blend for photonics and electronics applications. SILICON 14, 4907–4914 (2022). https://doi.org/10.1007/s12633-021-01258-2
Ahmed, H., Hashim, A.: Design of polymer/lithium fluoride new structure for renewable and electronics applications. Trans. Electr. Electron. Mater. 23, 237–246 (2022). https://doi.org/10.1007/s42341-021-00340-1
Ahmed, H., Hashim, A.: Tuning the characteristics of novel (PVA-Li-Si3N4) structures for renewable and electronics fields. SILICON 14, 4079–4086 (2022). https://doi.org/10.1007/s12633-021-01186-1
Ahmed, H., Hashim, A.: Tunable spectroscopic, electronic and thermal characteristics of PS/Nb5Si3/ZnS nanostructures for optics and potential nanodevices. Opt Quant Electron 55, 9 (2023). https://doi.org/10.1007/s11082-022-04273-8
Ahmed, H., Hashim, A.: Design and tailoring the optical and electronic characteristics of PS/ZnS/SiBr4 new structures for electronics nanodevices. SILICON 15, 83–91 (2023). https://doi.org/10.1007/s12633-022-01978-z
Ahmed, H., Hashim, A.: Tuning the spectroscopic and electronic characteristics of ZnS/SiC nanostructures doped organic material for optical and nanoelectronics fields. SILICON 15, 2339–2348 (2023). https://doi.org/10.1007/s12633-022-02173-w
Ahmed, H., Hashim, A.: Design and tailoring the structural and spectroscopic characteristics of Sb2S3 nanostructures doped PMMA for flexible nanoelectronics and optical fields. Opt. Quant. Electron 55, 280 (2023). https://doi.org/10.1007/s11082-022-04528-4
Ahmed, H., Hashim, A., Abduljalil, H.M.: Determination of optical parameters of films Of PVA/TiO2/SiC and PVA/MgO/SiC nanocomposites for optoelectronics and UV-detectors. Ukr. J. Phys. 65, 6 (2020). https://doi.org/10.15407/ujpe65.6.533
Al-Shawabkeh, A.F., Elimat, Z.M., Abushgair, K.N.: Effect of non-annealed and annealed ZnO on the optical properties of PVC/ZnO nanocomposite films. J. Thermoplast. Compos. Mater. 36(3), 899–915 (2023). https://doi.org/10.1177/08927057211038631
Alsaad, A.M., Ahmad, A.A., Qattan, I.A., El-Ali, A.R., Fawares, S.A., Al-Bataineh, Q.M.: Synthesis of optically tunable and thermally stable PMMA–PVA/CuO NPs hybrid nanocomposite thin films. Polymers 13(11), 1715 (2021). https://doi.org/10.3390/polym13111715
Diachenko, O., Kováč, J., Jr., Dobrozhan, O., Novák, P., Kováč, J., Skriniarova, J., Opanasyuk, A.: Structural and optical properties of CuO thin films synthesized using spray pyrolysis method. Coatings 11(11), 1392 (2021). https://doi.org/10.3390/coatings11111392
Ekimov, E.A., Krivobok, V.S., Kondrin, M.V., Litvinov, D.A., Grigoreva, L.N., Koroleva, A.V., Zazymkina, D.A., Khmelnitskii, R.A., Aminev, D.F., Nikolaev, S.N.: Structural and optical properties of silicon carbide powders synthesized from organosilane using high-temperature high-pressure method. Nanomaterials 11(11), 3111 (2021). https://doi.org/10.3390/nano11113111
Fadil, O.B., Hashim, A.: Fabrication and tailored optical characteristics of CeO2/SiO2 nanostructures doped PMMA for electronics and optics fields. SILICON (2022). https://doi.org/10.1007/s12633-022-01728-1
Gündüz, B., Kurban, M.: Photonic, spectroscopic properties and electronic structure of PTCDI-C8 organic nanostructure. Vib. Spectrosc. 96, 46–51 (2018). https://doi.org/10.1016/j.vibspec.2018.02.008
Hashim, A.: Synthesis of SiO2/CoFe2O4 nanoparticles doped CMC: exploring the morphology and optical characteristics for photodegradation of organic dyes. J. Inorg. Organomet. Polym. 31, 2483–2491 (2021). https://doi.org/10.1007/s10904-020-01846-6
Hashim, A., Abbas, M.H., Al-Aaraji, N.A.H., et al.: facile fabrication and developing the structural, optical and electrical properties of SiC/Y2O3 nanostructures doped PMMA for optics and potential nanodevices. SILICON 15, 1283–1290 (2023). https://doi.org/10.1007/s12633-022-02104-9
Hashim, A., Abbas, M.H., Al-Aaraji, N.A., Hadi, A.: Controlling the morphological, optical and dielectric characteristics of PS/SiC/CeO2 nanostructures for nanoelectronics and optics fields. J. Inorg. Organomet. Polym. Mater. 33(1), 1–9 (2023). https://doi.org/10.1007/s10904-022-02485-9
Hazim, A., Abduljalil, H.M., Hashim, A.: Structural, spectroscopic, electronic and optical properties of novel platinum doped (PMMA/ZrO2) and (PMMA/Al2O3) nanocomposites for electronics devices. Trans. Electr. Electron. Mater. 21, 550–563 (2020). https://doi.org/10.1007/s42341-020-00210-2
Hazim, A., Abduljalil, H.M., Hashim, A.: First principles calculations of electronic, structural and optical properties of (PMMA–ZrO2–Au) and (PMMA–Al2O3–Au) nanocomposites for optoelectronics applications. Trans. Electr. Electron. Mater. 22, 185–203 (2021). https://doi.org/10.1007/s42341-020-00224-w
Hazim, A., Abduljalil, H.M., Hashim, A.: Design of PMMA doped with inorganic materials as promising structures for optoelectronics applications. Trans. Electr. Electron. Mater. 22, 851–868 (2021). https://doi.org/10.1007/s42341-021-00308-1
Hind, A., Hayder, M.A., Ahmed, H.: Analysis of structural, optical and electronic properties of polymeric nanocomposites/silicon carbide for humidity sensors. Trans. Electr. Electron. Mater. (2019). https://doi.org/10.1007/s42341-019-00100-2
Horti, N.C., Kamatagi, M.D., Patil, N.R., Sannaikar, M.S., Inamdar, S.R.: Synthesis and optical properties of copper oxide nanoparticles: effect of solvents. J. Nanophotonics (2020). https://doi.org/10.1117/1.JNP.14.046010
Hossain, M.A., Jewaratnam, J., Ramalingam, A., Sahu, J.N., Ganesan, P.: A DFT method analysis for formation of hydrogen rich gas from acetic acid by steam reforming process. Fuel 212, 49–60 (2018)
Karzazi, Y., Belghiti, M.E., El-Hajjaji, F., Hammouti, B.: Density functional theory modeling and montecarlo simulation assessment of N-substituted quinoxaline derivatives as mild steel corrosion inhibitors in acidic medium. J. Mater. Environ. Sci. 7, 3916–3929 (2016)
Kolawole, O. A., Banjo, S.: Theoretical studies of anti-corrosion properties of triphenylimidazole derivatives in corrosion inhibition of carbon steel in acidic media via DFT approach. Anal. Bioanal. Electrochem 10(1), 136–146 (2018)
Komjáti, B., Urai, Á., Hosztafi, S., Kökösi, J., Kováts, B., Nagy, J., Horváth, P.: Systematic study on the TD-DFT calculated electronic circular dichroism spectra of chiral aromatic nitro compounds: a comparison of B3LYP and CAM-B3LYP. Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 155, 95–102 (2016). https://doi.org/10.1016/j.saa.2015.11.002
Kumaran, T.S., Prakasam, A., Anbarasan, P.M., Vennila, P., Venkatesh, G., Banu, S.P., Mary, Y.S.: New phenoxazine-based organic dyes with various acceptors for dye-sensitized solar cells: synthesis, characterization, DSSCs fabrications and DFT study. J. Comput. Biophys. Chem. 20(05), 465–476 (2021). https://doi.org/10.1142/S2737416521500253
Kurban, M., Gündüz, B., Göktaş, F.: Experimental and theoretical studies of the structural, electronic and optical properties of BCzVB organic material. Optik 182, 611–617 (2019). https://doi.org/10.1016/j.ijleo.2019.01.080
Lee, W.J., Wang, X.J.: Structural, optical, and electrical properties of copper oxide films grown by the silar method with post-annealing. Coatings 11(7), 864 (2021). https://doi.org/10.3390/coatings11070864
Leenaerts, O., Peelaers, H., Nieves, A., Partoens, B., Peeters, M.: J. Phys. Rev. B 82, 15–19 (2010)
Nagarajan, V., Chandiramouli, R.: Quantum chemical studies on ZrN nanostructures. J. Sugar Beet Res. 6(1), 5466 (2014)
Obaid, W.O., Hashim, A.: Synthesis and augmented optical properties of PC/SiC/TaC hybrid nanostructures for potential and photonics fields. SILICON (2022). https://doi.org/10.1007/s12633-022-01854-w
Owolabi, T.O., Abd Rahman, M.A.: Modeling the optical properties of a polyvinyl alcohol-based composite using a particle swarm optimized support vector regression algorithm. Polymers 13(16), 2697 (2021). https://doi.org/10.3390/polym13162697
Pearson, R.G.: Chemical hardness and density functional theory. J. Chem. Sci. 117(5), 369–377 (2005)
Raja, G., Venkatesh, G., Al-Otaibi, J.S., Vennila, P., Mary, Y.S., Sixto-López, Y.: Synthesis, characterization, molecular docking and molecular dynamics simulations of benzamide derivatives as potential anti-ovarian cancer agents. J. Molecul. Struct. 5(1269), 133785 (2022). https://doi.org/10.1016/j.molstruc.2022.133785
Taherpour, A., Aghagolnezhad, A., Rafiei, S.: J. Electrochem. Sci. 7, 2468–2486 (2012)
Toukal, L., Keraghel, S., Benghanem, F., Ourari, A.: Electrochemical, thermodynamic and quantum chemical studies of synthesized benzimidazole derivative as an eco-friendly corrosion inhibitor for XC52 steel in hydrochloric acid. Int. J. Electrochem. Sci. 13(1), 951–974 (2018)
Venkatesh, G., Kamal, C., Vennila, P., Kaya, S., Annaamalai, M.G., El Ibrahimi, B.: Sustainable corrosion inhibitor for steel embedded in concrete by Guar Gum: electrochemical and theoretical analyses. Appl. Surf. Sci. Adv. 1(12), 100328 (2022). https://doi.org/10.1016/j.apsadv.2022.100328
Venkatesh, G., Sixto-López, Y., Vennila, P., Mary, Y.S., Correa-Basurto, J., Mary, Y.S., Manikandan, A.: An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations. J. Molecul. Struct. 15(1258), 132678 (2022). https://doi.org/10.1016/j.molstruc.2022.132678
Vennila, P., Al-Otaibi, J.S., Venkatesh, G., Sheena Mary, Y., Raj, V., Acharjee, N., Tamilselvi, P.: Structural, spectral, molecular docking, and molecular dynamics simulations of phenylthiophene-2-carboxylate compounds as potential anticancer agents. Polycyclic Aromat. Compd. (2023). https://doi.org/10.1080/10406638.2023.2172052
Vennila, P., Venkatesh, G., Sixto-López, Y., Kamal, C., Kaya, S., Serdaroğlu, G., Landeros-Rivera, B.: Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl) methyl) naphthalen-2-ol. J. Molecul. Struct. 15(1246), 131164 (2021)
Acknowledgements
Acknowledgment to University of Babylon and Al-Mustaqbal University College.
Funding
No funding.
Author information
Authors and Affiliations
Contributions
NAl-H Al-A, AH, HM. A, AH wrote the main manuscript text, prepared figures and reviewed the manuscript. Theoretical program: Noor Al-Huda Al-Aaraji.
Corresponding author
Ethics declarations
Conflict of interest
No conflict of interest.
Ethical approval
(Research involving human participants, their data or biological) material. The Research is not involving the studies on human or their data.
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
About this article
Cite this article
Al-Aaraji, N.AH., Hashim, A., Abduljalil, H.M. et al. Tailoring the design, structure and spectroscopic characteristics of SiC/CuO doped transparent polymer for photonics and quantum nanoelectronics fields. Opt Quant Electron 55, 743 (2023). https://doi.org/10.1007/s11082-023-05048-5
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11082-023-05048-5