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Rietveld refinement combined with first-principles study of Zn and Al–Zn doped CdO thin films and their structural, optical and electrical characterisations

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Abstract

Un-doped, Zn-doped, and Al–Zn co-doped CdO thin films were deposited onto glass substrates at 350 °C by spray pyrolysis. X-ray diffraction (XRD) analysis was conducted to investigate the structural properties of the films. The XRD patterns confirmed that all the films crystallize in a cubic structure and that the addition of Zn and Al did not alter the CdO crystal structure. Energy-dispersive X-ray spectroscopy analysis further confirmed the successful incorporation of Zn and Al into the CdO films. Theoretical calculations based on first-principles were performed, and crystallographic information files (CIF) were obtained for optimized theoretical supercells in space group Pm3-m. The CIF files were used as input for experimental XRD spectra Rietveld refinement, to determine the Wyckoff positions of the dopants and their occupation rates. The optical properties of the films were characterized using transmittance measurements in the wavelength range of 300–1700 nm. The optical data indicated an increase in the average transmittance from 60 to 70% within the wavelength range of 600–1700 nm upon Al–Zn co-do**. The estimated direct optical band gap of the un-doped, doped, and co-doped CdO thin films is varied between 2.41 and 2.50 eV. All the samples exhibited n-type conductivity with low electrical resistivity of about 1.32 × 10–4 Ω⋅cm. Co-doped CdO thin films with 1% Al and 3% Zn exhibited higher carrier concentration (4.39 × 10+20 cm−3) than the other samples.

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The data that support the findings of this study are available from the corresponding author on request.

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Acknowledgements

The authors would like to acknowledge the financial support of this work from the General Direction of Scientific Research and Technology (DGRSDT/MESRS) of Algeria, under PRFU Project No: A10N01UN220120200008. The Chevreul Institute is thanked for its help in the development of this work through the ARCHI-CM project supported by the “Ministère de l’Enseignement Supérieur de la Recherche et de l’Innovation”, the region “Hauts-de-France”, the ERDF program of the European Union and the “Métropole Européenne de Lille”. Chevreul Institute (FR 2638), Ministère de l’Enseignement Supérieur, de la Recherche et de l’Innovation, Hauts-de-France Region, Fonds Européen de Développement Régional (FEDER) and Major Domain of Interest (DIM) “Eco-Energy Efficiency” of Artois University are acknowledged for supporting and funding partially this work.

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Authors and Affiliations

  1. Laboratoire d’Elaboration et de Caractérisation des Matériaux, Département d’Electronique, Université Djillali Liabes, BP89, 22000, Sidi Bel Abbés, Algeria

    W. Azzaoui, M. Medles, R. Miloua, A. Nakrela, A. Bouzidi & M. Khadraoui

  2. Faculté des Sciences de la Nature et de la Vie, Université Ibn Khaldoun, 14000, Tiaret, Algeria

    R. Miloua

  3. UMR 8181, Unité de Catalyse Et Chimie du Solide (UCCS), Univ. Artois, CNRS, Centrale Lille, Univ. Lille, 62300, Lens, France

    A. Da Costa, M. Huvé & R. Desfeux

  4. Institut Des Sciences Analytiques, Université de Lyon, Villeurbanne, France

    F. Bessuelle

Authors
  1. W. Azzaoui
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  2. M. Medles
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  3. R. Miloua
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  4. A. Nakrela
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  5. A. Bouzidi
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  6. M. Khadraoui
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  7. A. Da Costa
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  8. M. Huvé
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  9. F. Bessuelle
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  10. R. Desfeux
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Contributions

All authors contributed to the study conception and design. WA: experimental work, investigation, writing original draft. MM and RM: theoretical work. MM: formal analysis, data curation, review. MM, MK, AN, AB, AD, MH, FB, and RD: characterization, investigation, methodology. All authors read and approved the final manuscript.

Corresponding author

Correspondence to W. Azzaoui.

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Azzaoui, W., Medles, M., Miloua, R. et al. Rietveld refinement combined with first-principles study of Zn and Al–Zn doped CdO thin films and their structural, optical and electrical characterisations. J Mater Sci: Mater Electron 34, 1010 (2023). https://doi.org/10.1007/s10854-023-10384-z

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