Open Access

ARTICLE

DFT-Based Study of Structural, Electronic, Optical and Elastic Properties of CdGeAs₂ and CdSnAs₂ Chalcopyrires

Khaled Lazar¹, Y. Megdoud^2,3,*, R. Meneceur¹, M. Laouamer¹, Y. Yahiaoui⁴, A. Achour⁵, Y. Benkrima^6,*, A. Boukhari¹
1 UDERZA Unit, Faculty of Technology, University of El Oued, El Oued, Algeria
2 Institute of Sciences, University Center of Tipaza, Tipaza, Algeria
3 LPR Laboratory, Department of Physics, Faculty of Science, Badji Mokhtar University, Annaba, Algeria
4 L3M Metallurgy Materials and Mining Laboratory, National Higher School of Technology and Engineering, Annaba, Algeria
5 Algeria Civil Engineering Department, Institute University of Tipaza, Tipaza, Algeria
6 École Normale Supérieure de Ouargla, Ouargla, Algeria
* Corresponding Author: Y. Megdoud. Email: ; Y. Benkrima. Email:

Chalcogenide Letters https://doi.org/10.32604/cl.2026.076585

Received 13 September 2025; Accepted 23 November 2025; Published online 24 February 2026

Abstract

This study reports a comprehensive first-principles investigation of the chalcopyrite semiconductors CdGeAs₂ and CdSnAs₂, with particular emphasis on their structural, electronic, optical, and elastic properties. The calculations were carried out within the density functional theory (DFT) framework using the full-potential linearized augmented plane wave (FP-LAPW) method. The optimized equilibrium structural parameters, including lattice constants a and c as well as the internal coordinate u, show very good consistency with available experimental measurements and earlier theoretical predictions. Band structure calculations confirm that both compounds exhibit direct band gaps, which makes them attractive candidates for photovoltaic and optoelectronic devices. Additionally, the optical response exhibits strong absorption within the visible region, while the calculated elastic constants confirm the mechanical stability of these materials.

---

Keywords

Phase stability; DFT; mBJ; electronic properties; optical properties

---