A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): First-principles phonon and Boltzmann calculations

Bouadi, Abed and Lantri, Tayeb and Mesbah, Smain and Houari, Mohammed and Ameri, Ibrahim and Blaha, Lamia and Ameri, Mohammed and Al-Douri, Y. and Abd El-Rehim, A. F. (2022) A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): First-principles phonon and Boltzmann calculations. Physica Scripta, 97 (10). ISSN 0031-8949, DOI https://doi.org/10.1088/1402-4896/ac925f.

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The Full Potential-Linearized Augmented Plane Wave (FP-LAPW) is employed into density functional theory (DFT) within WIEN2k package to explore and investigate the thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were explored. The exchange and correlation potential are treated by different approximations: the generalized gradient approximation with Perdew-Burke-Ernzerhof scheme (GGA-PBE) and Tran-Blaha modified Becke-Johnson (mBJ-GGA). The results achieved for the electronic properties show that these compounds are semiconductor in nature with an indirect band gap, of values: 0.60 eV, 0.55 eV and 0.24 eV for Li2BeSi, Li2BeGe and Li2BeSn, respectively. In addition, these materials are mechanically stable owing to the fact that the conditions required for this mechanical stability satisfy Born's criteria, and are of a brittle nature due to the calculated values of the ratios (B/G), on the other hand, these compounds are dynamically stable due to the non-presence of negative frequencies following the detailed study of phonons. These compounds are characterized by a high figure of merit (ZT) (close to unity) and high Seebeck coefficient (S), making them promising candidates for thermoelectric applications.

Item Type: Article
Funders: Deanship of Scientific Research at King Khalid University (R.G.P. 2/60/43)
Uncontrolled Keywords: Full-heusler; Phonon dispersion; Thermoelectric applications; Seebeck coefficient
Subjects: Q Science > QC Physics
Divisions: Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 03 Aug 2023 02:51
Last Modified: 03 Aug 2023 02:51
URI: http://eprints.um.edu.my/id/eprint/41054

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