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

中国物理B ›› 2018, Vol. 27 ›› Issue (2): 26103-026103.doi: 10.1088/1674-1056/27/2/026103

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

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

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)

Beijing University of Chemical Technology, College of Science, Beijing 100029, China

收稿日期:2017-09-12 修回日期:2017-10-28 出版日期:2018-02-05 发布日期:2018-02-05
通讯作者: Yong Lu, Xiao-hong Shao E-mail:luy@mail.buct.edu.cn;shaoxh@mail.buct.edu.cn
基金资助:
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).

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

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)

Beijing University of Chemical Technology, College of Science, Beijing 100029, China

Received:2017-09-12 Revised:2017-10-28 Online:2018-02-05 Published:2018-02-05
Contact: 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
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: solid solution, electronic structure, thermoelectric properties

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.

Key words: solid solution, electronic structure, thermoelectric properties

中图分类号: (Structure of bulk crystals)

61.50.-f

72.15.Jf (Thermoelectric and thermomagnetic effects)

鲁勇, 李开跃, 张晓林, 黄艳, 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[J]. 中国物理B, 2018, 27(2): 26103-026103.

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[J]. Chin. Phys. B, 2018, 27(2): 26103-026103.

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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

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

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