HAMZA LIDJICI
Articles written in Pramana – Journal of Physics
Volume 94 All articles Published: 1 January 2020 Article ID 0006 Research Article
BRAHIM MARFOUA BRAHIM LAGOUN HAMZA LIDJICI ALI BENGHIA AHMED GUEDDOUH
Based on the density functional theory and the Boltzmann transport theory, the thermoelectric properties of $\rm{Mg_{2}Si_{1−x}Sn_{x}}$ solid solution with $x = 0.25, 0.5$ and $075$ were investigated. The calculated structural parameters were in good agreement with the previous work and the mechanical and dynamical stabilities were confirmed. The electronic band structure computed using the Tran-Blaha-modified Becke and Johnson (TB-mBJ) exchange potential indicated that the band gap can be tuned by the alloy effect. We combined first-principles calculations and the semiclassical Boltzmann transport theory by considering the electronic transport in the $\rm{Mg_{2}Si_{1−x}Sn_{x}}$ solid solution to determine the effect of varying the Sn composition on the thermoelectric performance. Our results have shown exceptionally high electrical conductivity for $\rm{Mg_{2}Sn}$ and higher Seebeck coefficient for $\rm{Mg_{2}Si}$. The highest figure of merit (ZT) was predicted for $\rm{Mg_{2}Si_{1−x}Sn_{x}}$ solid solution with x = 0.5 where ZT has reached 0.55 with carrier concentration charge $n = 10^{20} \rm{cm}^{−3}$ (p-type doping) at intermediate temperatures. Consequently, the alloying system with p-type doping may improve the thermoelectric properties compared to the $\rm{Mg_{2}Si}$ and $\rm{Mg_{2}Sn}$ pristine compounds.
Volume 94, 2020
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