【摘 要】
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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-principl
【机 构】
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Beijing University of Chemical Technology, College of Science, Beijing 100029, China
论文部分内容阅读
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 zT value can reach 1.67 for p-type PbSo.75Teo.25 and 1.30 for PbS0.sTe0.5 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 zT values for PbSxTel-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.
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