The manipulation of substitutional defects for realizing high thermoelectric performance in Mg3Sb2-based Zintl compounds

被引：59

作者：

Li, Juan ^{[1
]}

Jia, Fei ^{[2
]}

Zhang, Shuai ^{[1
]}

Zheng, Shuqi ^{[1
]}

Wang, Boyi ^{[1
]}

Chen, Liqiang ^{[1
]}

Lu, Guiwu ^{[1
]}

Wu, Liming ^{[2
]}

机构：

[1] China Univ Petr, Coll New Energy & Mat, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China

[2] Beijing Normal Univ, Coll Chem, Beijing Key Lab Energy Convers & Storage Mat, Beijing 100875, Peoples R China

来源：

JOURNAL OF MATERIALS CHEMISTRY A | 2019年 / 7卷 / 33期

关键词：

THERMAL-CONDUCTIVITY; POWER-FACTOR; EFFICIENCY; SCATTERING;

D O I：

10.1039/c9ta06889a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The introduction of point defects by extrinsic doping is an effective way to optimize the carrier concentration. Here, we show theoretically and experimentally that Pr is a more effective dopant than Te in Mg3Sb2. Using first-principles defect calculations, the predicted highest carrier concentration with Pr doping at 725 K can be up to similar to 9.3 x 10(19) cm(-3), consistent with our experimental measurements. In addition, the point defects introduced by Pr substitution on the Mg sites lead the lattice thermal conductivity to be reduced to as low as 0.429 W m(-1) K-1. By optimizing the Pr doping concentration, Mg3.2Pr0.02Sb1.5Bi0.5 exhibits a peak zT value of 1.70 at 725 K.

引用

页码：19316 / 19323

页数：8

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