Theoretical study on electronic structure and thermoelectric properties of PbSxTe1-x (x=0.25, 0.5, and 0.75) solid solution

doi:10.1088/1674-1056/27/2/026103

Abstract The electronic structure and thermoelectric (TE) properties of PbSxTe_1-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 quasi-random structure (SQS) method is used to model the solid solutions of PbSxTe_1-x, which can produce reasonable electronic structures with respect to experimental results. The maximum zT value can reach 1.67 for p-type PbS_0.75Te_0.25 and 1.30 for PbS_0.5Te_0.5 at 800 K, respectively. The performance of p-type PbSxTe_1-x is superior to the n-type ones, mainly attributed to the higher effective mass of the carriers. The zT values for PbSxTe_1-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.

Keywords: solid solution electronic structure thermoelectric properties

Received: 12 September 2017
Revised: 28 October 2017
Accepted manuscript online:

PACS:	61.50.-f	(Structure of bulk crystals)
	72.15.Jf	(Thermoelectric and thermomagnetic effects)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11647010 and 11704020), the Higher Education and High-quality and World-class Universities (Grant No. PY201611), and the Fund for Disciplines Construction from Beijing University of Chemical Technology (Grant No. XK1702).

Corresponding Authors: Yong Lu, Xiao-hong Shao
E-mail: luy@mail.buct.edu.cn;shaoxh@mail.buct.edu.cn

About author: 61.50.-f; 72.15.Jf

Cite this article:

Yong Lu(鲁勇), Kai-yue Li(李开跃), Xiao-lin Zhang(张晓林), Yan Huang(黄艳), Xiao-hong Shao(邵晓红) Theoretical study on electronic structure and thermoelectric properties of PbS_xTe_1-x (x=0.25, 0.5, and 0.75) solid solution 2018 Chin. Phys. B 27 026103

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Theoretical study on electronic structure and thermoelectric properties of PbSxTe1-x (x=0.25, 0.5, and 0.75) solid solution

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Theoretical study on electronic structure and thermoelectric properties of PbS_xTe_1-x (x=0.25, 0.5, and 0.75) solid solution