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The electronic structure and thermoelectric (TE) properties of PbSxTe1−x(x = 0.25, 0.5, and 0.75) solid solution have been studied by combining the first-principles calculations and semi-classical Boltzmann theory. The special quasirandom structure (SQS) method is used to model the solid solutions of PbSxTe1−x, which can produce reasonable electronic structures with respect to experimental results. The maximum ɀT value can reach 1.67 for p-type PbS0.75Te0.25 and 1.30 for PbS0.5Te0.5 at 800 K, respectively. The performance of p-type PbSxTe1−x is superior to the n-type ones, mainly attributed to the higher effective mass of the carriers. The ɀT values for PbSxTe1−x solid solutions are higher than that of pure PbTe and PbS, in which the combination of low thermal conductivity and high power factor play important roles. [ABSTRACT FROM AUTHOR]

The electronic structure and thermoelectric (TE) properties of Mg2GexSn1−x (x = 0.25, 0.50, 0.75) solid solutions are investigated by first-principles calculations and semi-classical Boltzmann theory. The special quasi-random structure (SQS) is used to model the solid solutions, which can produce reasonable band gaps with respect to experimental results. The n-type solid solutions have an excellent thermoelectric performance with maximum zT values exceeding 2.0, where the combination of low lattice thermal conductivity and high power factor (PF) plays an important role. These values are higher than those of pure Mg2Sn and Mg2Ge. The p-type solid solutions are inferior to the n-type ones, mainly due to the much lower PF. The maximum zT value of 0.62 is predicted for p-type Mg2Ge0.25Sn0.75 at 800 K. The results suggest that the n-type Mg2GexSn1−x solid solutions are promising mid-temperature TE materials. [ABSTRACT FROM AUTHOR]