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Year 2024, Volume: 32, 123 - 130, 30.12.2024
https://doi.org/10.55549/epstem.1598068

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  • Amine, A.A., & Mounir, O.M.., Abdelkader, A., & Souheil, B. (2024). Comprehensive investigation of structural, electronic and optical properties of KBaP using density functional theory. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 32, 123-130.

Comprehensive Investigation of Structural, Electronic and Optical Properties of KBaP Using Density Functional Theory

Year 2024, Volume: 32, 123 - 130, 30.12.2024
https://doi.org/10.55549/epstem.1598068

Abstract

In this study, we investigate the structural, mechanical, dynamical, electronic, thermodynamic, and optical properties of KBaP using density functional theory (DFT) within the plane-wave pseudopotential method as implemented in Quantum ESPRESSO. Our structural analysis reveals that the β-phase of the halfHeusler structure is the most stable, with an equilibrium lattice parameter of 7.36 Å. Mechanical and dynamical stability are confirmed through the calculation of elastic constants and phonon dispersion, respectively. Electronic properties show that KBaP is a direct bandgap semiconductor with a bandgap of 1.30 eV at the X-X point, suggesting potential applications in optoelectronic devices. Additionally, we explore the thermodynamic and optical properties, further demonstrating the potential of KBaP in energy-related applications. Our findings provide a comprehensive understanding of KBaP, establishing it as a promising material for future technological developments.

References

  • Amine, A.A., & Mounir, O.M.., Abdelkader, A., & Souheil, B. (2024). Comprehensive investigation of structural, electronic and optical properties of KBaP using density functional theory. The Eurasia Proceedings of Science, Technology, Engineering & Mathematics (EPSTEM), 32, 123-130.
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Details

Primary Language English
Subjects Classical Physics (Other)
Journal Section Articles
Authors

Aidouni Ahmed Amine

Ould - Mohamed Mounir

Aissat Abdelkader

Belbachir Souheil

Early Pub Date December 10, 2024
Publication Date December 30, 2024
Submission Date May 7, 2024
Acceptance Date July 10, 2024
Published in Issue Year 2024Volume: 32

Cite

APA Amine, A. A., Mounir, O. .-. M., Abdelkader, A., Souheil, B. (2024). Comprehensive Investigation of Structural, Electronic and Optical Properties of KBaP Using Density Functional Theory. The Eurasia Proceedings of Science Technology Engineering and Mathematics, 32, 123-130. https://doi.org/10.55549/epstem.1598068