Theoretical investigation of structural, electronic and thermoelectric properties of $$p{-}n$$ type $$\hbox {Mg}_{2}\hbox {Si}_{1-x}\hbox {Sn}_{x}$$ system
Tóm tắt
Based on the density functional theory and the Boltzmann transport theory, the thermoelectric properties of
$$\hbox {Mg}_{2}\hbox {Si}_{1-x}\hbox {Sn}_{x}$$
solid solution with
$$x= 0.25, 0.5 \hbox { and } 075$$
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
$$\hbox {Mg}_{2}\hbox {Si}_{1-x}\hbox {Sn}_{x}$$
solid solution to determine the effect of varying the Sn composition on the thermoelectric performance. Our results have shown exceptionally high electrical conductivity for
$${\hbox {Mg}}_{2}\hbox {Sn}$$
and higher Seebeck coefficient for
$$\hbox {Mg}_{2}\hbox {Si}$$
. The highest figure of merit (ZT) was predicted for
$$\hbox {Mg}_{2}\hbox {Si}_{1-x}\hbox {Sn}_{x}$$
solid solution with
$$x = 0.5$$
where ZT has reached 0.55 with carrier concentration charge
$$n = 10^{20}\hbox { cm}^{-3}$$
(p-type doping) at intermediate temperatures. Consequently, the alloying system with p-type doping may improve the thermoelectric properties compared to the
$$\hbox {Mg}_{2}\hbox {Si}$$
and
$$\hbox {Mg}_{2}\hbox {Sn}$$
pristine compounds.
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