First-principles calculations to investigate Zr substitution enhanced thermoelectric performance of p-type ZrxHf1-xCoBi (x=0, 0.25, 0.5, 0.75, 1) compounds

被引：3

作者：

Jiang, Quanwei ^{[1
]}

Wan, Rundong ^{[1
]}

Zhang, Zhengfu ^{[1
]}

Lei, Ying ^{[2
]}

Tian, Guocai ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China

[2] Anhui Univ Technol, Sch Met Engn, Maanshan 243002, Peoples R China

来源：

PHYSICS LETTERS A | 2022年 / 424卷

基金：

中国国家自然科学基金;

关键词：

Dimensionless figure of merit; Transport properties; First-principle calculation; Half-Heusler compound; Electronic structure; HALF-HEUSLER COMPOUND; COMPUTATIONAL PREDICTION; THERMODYNAMIC PROPERTIES; ELECTRONIC-STRUCTURE; 1ST PRINCIPLE;

D O I：

10.1016/j.physleta.2021.127839

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Based on the first-principle calculation and semi-classical Boltzmann transport theory, the electronic structures and thermoelectric properties of Hf1-xZrxCoBi (x = 0, 0.25, 0.5, 0.75, 1) compounds have been systematically investigated. These compounds possess narrow bandgaps and they are thermodynamically stable. The low frequency optical branches couple with the acoustic modes in the Zr doped compounds, which highly enhance the phonon scattering. The Zr substitutions hardly reduce the power factors when x = 0.25 and 0.75, but substantially reduce the thermal conductivity and thus, improve the figure of merit. The predicted ZT of p-type Hf0.75Zr0.25CoBi and Hf0.25Zr0.75CoBi can reach up to 2.74 and 2.59 at 1200 K, which is much larger than that of the pure HfCoBi compound. This work implies that Hf0.75Zr0.25CoBi and Hf0.25Zr0.75CoBi are promising high-efficiency thermoelectric materials. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：9

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