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- Title
First-Principles Analysis of CuMg<sub>2</sub>InS<sub>4</sub>: Insights into Optical, Piezoelectric, and Thermoelectric Properties.
- Authors
Sadouki, Ouafaa; Khelfaoui, Friha; Fontaine-Vive, Fabien; Boudia, Keltouma; Hocine, Hayat; Sert, Enis; Benrekia, Ahmed Redha; Hamlat, Mama; Slamani, Amel; Belkharroubi, Fadila; Amara, Kadda
- Abstract
This study presents a comprehensive investigation of the properties of the compound CuMg2InS4 chalcogenide using density functional theory (DFT) simulation. The full potential linearized augmented plane wave plus local orbitals method with generalized gradient approximation has been employed to optimize its stannite, kesterite, wurtzite-stannite (WS), and monoclinic phases. The calculations show that CuMg2InS4 is a direct band gap semiconductor, with a band gap of 1.64 eV in its structural ground phase, which is the WS phase. The study further analyzes the structural, mechanical, electronic, optical, and thermoelectric properties of this phase. By utilizing the modified Becke–Johnson potential (TB-mBJ), CuMg2InS4 is a thermoelectric material with low thermal conductivity and high power factor. Additionally, the DFT-D3 method shows that the material is dynamically stable and exhibits a piezoelectric behavior. These results provide crucial insights into the characteristics of CuMg2InS4, which have significant practical applications in various fields, such as energy conversion and electronic devices.
- Subjects
ENERGY conversion; BAND gaps; DENSITY functional theory; THERMAL conductivity; PLANE wavefronts
- Publication
Journal of Electronic Materials, 2023, Vol 52, Issue 10, p6778
- ISSN
0361-5235
- Publication type
Article
- DOI
10.1007/s11664-023-10609-1