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

• 来源期刊: 中国物理B（英文版）
• 关键词: solid solution electronic structure thermoelectric properties
• 年，卷（期）: 2018,（2）
• 页码范围: 486-491
• 页数: 6页
• 语种: 英文
• DOI: 10.1088/1674-1056/27/2/026103

摘要

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.