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Structural, electronic and optical properties of Cu-doped ZnS thin films deposited by the ultrasonic spray method- DFT study

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Abstract

Herein, the modifications on the properties of the ZnS thin films by copper doping with various concentrations Zn1−xCuxS (x = 0, 1, 3, and 5 at %) have been studied. The properties of pure ZnS have been provided for the purpose of comparing different thin films. All samples have been synthesized using the simple ultrasonic spray method on glass substrates at 200 °C and characterized by x-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), energy dispersive x-ray spectroscopy (EDX), and ultraviolet–visible (UV-Vis) spectroscopy. Structural analysis revealed that the films are polycrystalline fitting well with the ZnS hexagonal wurtzite structure with the (002) direction as a preferential orientation for all the films except for the (5 at%) concentration that preferred (100) orientation. An increase in the grain size was observed through surface scanning as the dopant percentage increased. The deposited films possessed an average optical transmittance in the range of 86% at the visible region combined with a high absorption coefficient (~ 105 cm−1), while a slight decrement was observed on the optical band gaps of Zn1−xCuxS films passing from 3.93 eV to 3.64 eV as dopant content increased. The ab initio calculations revealed a major enhancement in the properties of ZnS as the Cu content increased. The findings obtained in the current study display that when the copper percentage is highest, the Zn1−xCuxS thin film can be a suitable candidate as an absorber layer in thin film solar cells.

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Authors and Affiliations

  1. Group of Semiconductors and Environmental Sensor Technologies- Energy Research Center, Faculty of Science, Mohammed V University, B. P. 1014, Rabat, Morocco

    Hamza Shaili, Rida Essajai, Wafaa Battal, Abderrahim Elhat, Mustapha Rouchdi, Najem Hassanain & Ahmed Mzerd

  2. Laboratory of Condensed Matter and Interdisciplinary, Sciences Department of Physics, Faculty of Sciences, Mohammed V University, Rabat, Morocco., Rabat, Morocco

    El mehdi Salmani & Hamid Ez-Zahraouy

  3. Laboratory of Physics of Condensed Matter, Department of Physics, Ibn Tofail University, Kenitra, Morocco

    Mustapha Beraich

  4. Materials and Renewable Energies Laboratory (LMER), Ibn Zohr University, Agadir, Morocco

    Mouad Ouafi

Authors
  1. Hamza Shaili
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  2. El mehdi Salmani
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Contributions

Hamza Shaili: Conceptualization, Methodology, Software, Validation, Formal analysis, Investigation, Data curation, Writing—original draft, Writing—review & editing, Visualization. El mehdi Salmani: Methodology, Software, Validation, Formal analysis, Investigation. Rida Essajai: Methodology, Software, Validation, Formal analysis, Investigation. Mustapha Beraich: Methodology, Software, Validation, Formal analysis, Investigation, Resources, Data curation. Wafaa Battal: Methodology, Validation, Formal analysis, Investigation. Mouad Ouafi: Methodology, Validation, Formal analysis, Investigation. Abderrahim El hat: Methodology, Validation, Formal analysis, Investigation. Mustapha Rouchdi: Methodology, Validation, Visualization, Supervision, Formal analysis, Investigation. Hamid Ez-Zahraouy: Methodology, Validation, Formal analysis, Investigation, Supervision, Project administration. Najem Hassanain: Methodology, Software, Validation, Formal analysis, Investigation, Supervision, Project administration, Funding acquisition. Ahmed Mzerd: Methodology, Validation, Formal analysis, Data curation, Writing—original draft, Writing—review & editing, Visualization, Supervision, Project administration, Funding acquisition.

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Correspondence to Hamza Shaili.

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Shaili, H., Salmani, E., Essajai, R. et al. Structural, electronic and optical properties of Cu-doped ZnS thin films deposited by the ultrasonic spray method- DFT study. Opt Quant Electron 53, 300 (2021). https://doi.org/10.1007/s11082-021-02934-8

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