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Combined experimental and TDDFT computational studies of the optical and electrical characteristic of luminol films-doped TiO2 with 9.027% power conversion efficiency

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Abstract

In this study, the spectrophotometric analysis was applied to check the optical properties of undoped [LO]TF and doped Luminol films with titanium oxide nanoparticles thin films [LO/TiO2]TF. The preparation conditions such as monomer concentration of [LO], molar ratio, and the conditions of PVD technique with basic pressure of the chamber was 5 × 10–5 mbar were optimized to obtain homogeneous and good-quality [LO/TiO2]TF. The nano-spherical composite [LO/TiO2]TF thin film is studied using different techniques, including FT-IR, SEM, XRD, X-ray Photoelectron Spectroscopy (XPS), and UV–visible measurements. The density functional theory (DFT-TDDFT) by DMol3, CASTEP, and Gaussian 09w/DFT calculations was used for the optimization of undoped and doped Luminol films with titanium oxide nanoparticles thin films [LO/TiO2]TF as an isolated molecule. The resulting luminol/TiO2 composite thin-film nanocrystalline with a Triclinic crystal structure and an average crystallite size of 87.30 nm was determined using XRD data. The average particle size, as determined by SEM, was 275 nm. This indicates to exitance of the agglomeration between the particles. The maximum absorption bands of the [LO/TiO2]TF thin film were located at 288 nm, 389, and 488 nm. The direct and indirect energy for LO thin film was found to be 3.34 eV and 2.78 eV respectively. However, the novel thin film of [LO/TiO2]TF nano-spherical composite decreased to 2.78 eV and 3.62 eV. Gaussian program is in good agreement with the experimental analyses of FT-IR, molecular electrostatic potential (MEP), and UV–Vis optical characteristics. The undoped and doped Luminol films with titanium oxide nanoparticles thin films [LO/TiO2]TF are alternatives for optoelectronics and solar cell devices. The power conversion efficiency generated by the considered device under one-sun circumstances was detected and found to be 9.077%.

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Acknowledgements

The authors gratefully acknowledge Qassim University, represented by the Deanship of Scientific Research, on the financial support for this research under the Number (10354- alrasscac-bs-2020-1-3-I) during the academic year 1442AH/2020AD.

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Authors and Affiliations

  1. Department of Physics, College of Science and Arts, Qassim University, Ar Rass, 51921, Saudi Arabia

    Howaida Mansour

  2. Physics Department, Faculty of Women for Arts, Science, and Education, Ain Shams University, Cairo, Egypt

    Howaida Mansour

  3. Department of Chemistry, College of Science and Arts, Qassim University, Ar Rass, 51921, Saudi Arabia

    Eman M. F. Abd El. Halium & Najah F. H. Alrasheedi

  4. Chemistry Department, Faculty of Science, Aswan University, Aswan, 81528, Egypt

    Eman M. F. Abd El. Halium

  5. Chemical and Materials Engineering Department, King Abdulaziz University, Rabigh, 21911, Saudi Arabia

    M. Sh. Zoromba

  6. Chemistry Department, Faculty of Science, Port-Said University, Port-Said, 42521, Egypt

    M. Sh. Zoromba

  7. Chemistry Department, Faculty of Science, New Valley University, El-Kharga, 72511, New Valley, Egypt

    Ahmed F. Al-Hossainy

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

    Ahmed F. Al-Hossainy

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Contributions

HM, EMFAE, NFHA, MSZ, and AFA-H: Conceptualization; HM, EMFAE, MSZ, and AFA-H: software; HM, EMFAE, and AFA-H: formal analysis; HM, MSZ, and AFA-H: data curation; MSZ and AFA-H: writing—review and editing; HM, EMFAE, and NFH: supervision; HM: project administration. All authors have read and agreed to the published version of the manuscript.

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Mansour, H., Abd El. Halium, E.M.F., Alrasheedi, N.F.H. et al. Combined experimental and TDDFT computational studies of the optical and electrical characteristic of luminol films-doped TiO2 with 9.027% power conversion efficiency. J Mater Sci: Mater Electron 33, 5244–5264 (2022). https://doi.org/10.1007/s10854-022-07713-z

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