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

Miloud Benchehima (), Abdelkader Yakoubi and Hamza Abid
Additional contact information
Miloud Benchehima: University of Djilali Liabes
Abdelkader Yakoubi: University of Djilali Liabes
Hamza Abid: University of Djilali Liabes

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 10, 1-14

Abstract: 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

Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/s10051-025-01048-4 Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:98:y:2025:i:10:d:10.1140_epjb_s10051-025-01048-4

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/s10051-025-01048-4

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().