| The electronic, thermodynamic, thermoelectric and optical properties of Ca(InP)2 compound: DFT study |
| Soukaina Dahri1, Abderrahim Jabar1,2, Lahoucine Bahmad3, Lalla Btissam Drissi1, Rachir Ahl Laamara1 |
1LPHE-MS, Science Faculty, Mohammed V University in Rabat, Rabat, Morocco
2LPMAT, Faculty of Sciences Aïn Chock, Hassan II University of Casablanca, B.P. 5366, Casablanca, Morocco
3Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University, Av. Ibn Batouta, B. P. 1014, Rabat, Morocco |
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Received: December 9, 2023; Revised: June 2, 2024 Accepted: August 6, 2024. Published online: September 2, 2024. |
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| ABSTRACT |
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This study investigates the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations. Ca(InP)2 is a compound with promising materials science and electronics applications. Using the density functional theory (DFT) with Generalized Gradient Approximation (GGA) and modified Becke–Johnson approximation (mBJ), we determine the band structure, density of states, and optical properties of Ca(InP)2. The results reveal that the Ca(InP)2 compound exhibits a direct band gap of 0 eV and 0.645 eV for PBE-GGA and GGA+mBJ, respectively. This direct band gap is found at the Γ point of the Brillouin zone, making it well suited for optoelectronic applications. Furthermore, we analyze the thermoelectric properties such as the Seebeck coefficient, the lattice thermal conductivity, and optical properties like dielectric function, absorption coefficient, conductivity, and extinction coefficient. Thermodynamic properties, including heat capacity and Debye temperature, are also calculated, providing a deeper understanding of the compound's thermal behavior. The findings of this study highlight the fundamental characteristics of Ca(InP)2 and offer valuable information for its potential use in electronic and optoelectronic devices. A comprehensive understanding of the electronic, optical, and thermodynamic properties of the Ca(InP)2 compound can serve as a guide for future experimental research and aid in the design of novel materials for a wide range of technological applications. |
| Key words:
Ca(InP)2 · GGA+mBJ · Electronic properties · Thermoelectric properties · Optical properties · Thermodynamic properties |
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