Guechi, N. and Bouhemadou, A. and Medkour, Y. and Al-Douri, Y. and Khenata, R. and Bin-Omran, S. (2020) Electronic and thermoelectric properties of the layered Zintl phase CaIn2P2: first-principles calculations. Philosophical Magazine, 100 (23). pp. 3023-3039. ISSN 1478-6435, DOI https://doi.org/10.1080/14786435.2020.1799101.
Full text not available from this repository.Abstract
We have studied the doping concentration dependence of the thermoelectric (TE) properties for the n- and p-doped CaIn2P2 layered Zintl phase at two fixed temperatures: T = 600 and 900 K through first-principles electronic band structure calculations combined with Boltzmann's transport theory within charge-carrier relaxation time and rigid band approximations. The band structure calculated using the Tran-Blaha modified Becke-Johnson potential shows a fundamental indirect energy band gap (E-g) of 1.10 eV that comes from the polyanion (In2P2)(-2). CaIn2P2 exhibit a mixture of flat and dispersive energy bands in the energy window from -E-g/2 to E-g/2 eV, which is a required characteristic for high electrical transport coefficients. The computed lattice thermal conductivity for CaIn2P2 is equal to 1.34 Wm(-1)K(-1) at 900 K and 0.70 Wm(-1)K(-1) at 1250 K. This relatively low lattice thermal conductivity of CaIn2P2 can be mainly attributed to its layered crystalline structure. The highest value of the figure of merit of CaIn2P2, viz. ZT = 0.73 (0.71), is obtained for an optimal electron (hole) concentration of 6.0 x 10(19)cm(-3) (1.5 x 10(19)cm(-3)) at 900 K.
| Item Type: | Article |
|---|---|
| Funders: | Algerian General Directorate of Scientific Research and Technological Development, Ministère de l'Enseignement Supérieur et de la Recherche Scientifique, Direction Générale de la Recherche Scientifique et du Développement Technologique |
| Uncontrolled Keywords: | Layered Zintl phase; First-principles calculations; Band structure; Effective mass; Transport coefficients |
| Subjects: | Q Science > Q Science (General) R Medicine T Technology > T Technology (General) |
| Divisions: | Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms Zaharah Ramly |
| Date Deposited: | 28 Oct 2024 13:31 |
| Last Modified: | 28 Oct 2024 13:31 |
| URI: | http://eprints.um.edu.my/id/eprint/36530 |
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