Journal
PHYSICA SCRIPTA
Volume 97, Issue 10, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1402-4896/ac925f
Keywords
full-heusler; phonon dispersion; thermoelectric applications; seebeck coefficient
Categories
Funding
- Deanship of Scientific Research at King Khalid University [R.G.P. 2/60/43]
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The thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were investigated using the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method within the WIEN2k package. The results showed that these compounds are semiconductor in nature with an indirect band gap, and exhibit good mechanical and dynamical stability. They also possess high figure of merit and Seebeck coefficient, making them promising candidates for thermoelectric applications.
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.
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