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Effect of sulfur incorporation on the thermodynamic stability and optoelectronic properties of rock salt CdO binary for UV application: theoretical study

Author

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  • Miloud Benchehima

    (University of Djilali Liabes
    University of Sciences and Technology of Oran, Mohamed Boudiaf (USTO))

  • Abdelkader Yakoubi

    (University of Djilali Liabes)

  • Hamza Abid

    (University of Djilali Liabes
    University Djillali Liabes of Sidi Bel Abbes)

Abstract

The present research reveals the influence of sulfur (S) concentration on the structural stability and optoelectronic properties of CdO binary compound using the first-principle calculations based on density functional theory. We used special 16-atom quasi-random structures to evaluate CdSxO1–x ternary alloys in the rock salt structure. The generalized gradient approximation proposed by Perdew–Burke–Ernzerhof revised for solids (GGA-PBESol) was employed to calculate the structural properties of RS CdSxO1–x ternaries. Using the regular solution model, we have predicted the thermodynamic stability of RS CdSxO1–x ternaries. Electronic properties were calculated using the generalized gradient approximation of Engel–Vosko (EV-GGA) and Tran–Blaha modified Becke–Johnson (TB-mBJ). The results show that the incorporation of S into CdO resulted in an increase in the lattice constant and a reduction in the band gap. In general, our results appear to be in reasonable agreement with the existing data in the literature. Finally, the optical properties of RS CdSxO1–x ternaries were calculated and analyzed in detail for the all sulfur compositions (0 ≤ x ≤ 1). The optical results show that the maximum absorption of ternaries lies between 4.41 eV and 35.79 eV, making them suitable materials for UV optoelectronic devices. Graphical abstract

Suggested Citation

  • Miloud Benchehima & Abdelkader Yakoubi & Hamza Abid, 2025. "Effect of sulfur incorporation on the thermodynamic stability and optoelectronic properties of rock salt CdO binary for UV application: theoretical study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 98(10), pages 1-14, October.
    • Handle: RePEc:spr:eurphb:v:98:y:2025:i:10:d:10.1140_epjb_s10051-025-01048-4
    DOI: 10.1140/epjb/s10051-025-01048-4
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