TY  - JOUR
T1  - Comprehensive Investigation of Structural, Electronic and Optical Properties of KBaP Using Density Functional Theory
AU  - Amine, Aidouni Ahmed
AU  - Mounir, Ould - Mohamed
AU  - Abdelkader, Aissat
AU  - Souheil, Belbachir
PY  - 2024
DA  - December
Y2  - 2024
DO  - 10.55549/epstem.1598068
JF  - The Eurasia Proceedings of Science Technology Engineering and Mathematics
JO  - EPSTEM
PB  - ISRES Publishing
WT  - DergiPark
SN  - 2602-3199
SP  - 123
EP  - 130
VL  - 32
LA  - en
AB  - 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.
KW  - Half Heusler alloys
KW  - Electronic properties
KW  - Optical properties
KW  - Phonon dispersion curves
CR  - 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.
UR  - https://doi.org/10.55549/epstem.1598068
L1  - https://dergipark.org.tr/en/download/article-file/4424787
ER  -