Al-Essa, Sumayah and Essaoud, Saber Saad and Bouhemadou, Abdelmadjid and Ketfi, Mohammed Elamin and Maabed, Said and Djilani, Fatima and Bin-Omran, Saad and Radjai, Missoum and Allali, Djamel and Khenata, Rabah and Al-Douri, Yarub (2024) An ab initio analysis of the electronic, optical, and thermoelectric characteristics of the Zintl phase CsGaSb2. Physica Scripta, 99 (9). 095996. ISSN 0031-8949, DOI https://doi.org/10.1088/1402-4896/ad6f77.
Full text not available from this repository.Abstract
We present and analyze the findings of a comprehensive ab initio computation that examines the electronic, optical, and thermoelectric characteristics of a recently synthesized Zintl compound known as CsGaSb2. The electronic and optical characteristics were examined using the DFT-based FP-L/APW+loapproach. Toaddress the exchange-correlation effects, we employed the GGA-PBEsol and TB-mBJ approaches.The CsGaSb2 semiconductor exhibits an indirect bandgap of 0.695 eV when analyzed with the GGA-PBEsol approach, and a bandgap of 1.254 eV when analyzed with the TB-mBJ approach.The PDOS diagrams were used to discover the origins of the electronic states that make up the energy bands. The charge density study reveals that the Ga-Sb link within the GaSb2] block is mostly governed by a covalent character, whereas the cation Cs+ and polyanion MSb2](-)bonding is predominantly ionic. The frequency dependence of macroscopic linear optical coefficients was evaluated over a broad range of photon energies from 0 to 25 eV. The thermoelectric characteristics were investigated via the Boltzmann kinetic transport theoryassuming a constant relaxation time.The compound's figure of merit at a temperature of 900 K is roughly 0.8.
| Item Type: | Article |
|---|---|
| Funders: | King Saud University (RSP2024R82) |
| Uncontrolled Keywords: | Zintl phase; optic features; thermoelectric coefficients; ab initio calculations; electronic structure |
| Subjects: | Q Science > Q Science (General) Q Science > QC Physics |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 13 Feb 2025 06:42 |
| Last Modified: | 13 Feb 2025 06:42 |
| URI: | http://eprints.um.edu.my/id/eprint/47472 |
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