Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca3XN (X = P, As, Sb, Bi) compounds

被引:4
|
作者
Lin, Shuyao [1 ,2 ,4 ]
Yue, Jincheng [3 ,4 ]
Ren, Wenling [4 ]
Shen, Chen [4 ]
Zhang, Hongbin [4 ]
机构
[1] TU Wien, Inst Mat Sci & Technol, A-1060 Vienna, Austria
[2] Linkoping Univ, Dept Phys Chem & Biol IFM, S-58183 Linkoping, Sweden
[3] Ningbo Univ, Sch Phys Sci & Technol, Inst High Pressure Phys, Ningbo 315211, Peoples R China
[4] Tech Univ Darmstadt, Inst Mat Sci, D-64287 Darmstadt, Germany
基金
瑞典研究理事会; 中国国家自然科学基金;
关键词
ANTI-PEROVSKITE; THERMAL-EXPANSION; HEAT-CONDUCTION; TRANSPORT; NITRIDES; LI3OCL; SR; BA; CA; CHEMISTRY;
D O I
10.1039/d4ta02118e
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
In this work, we employ density functional theory (DFT) calculations to systematically investigate the thermal and electronic transport properties as well as the thermoelectric performance of antiperovskite (APV) compounds within the Ca3XN family, where X = P, As, Sb, and Bi. Here, post calculations are performed based on self-consistent phonon (SCP) theory and the Boltzmann transport equation (BTE), specifically accounting for four-phonon scattering processes. Interestingly, these materials display notably low lattice thermal conductivity (kappa(L)), approximately 1.1 W m(-1) K-1 at 900 K. As a result, both Ca3AsN and Ca3SbN exhibit remarkably high figure of merit (ZT) values at elevated temperatures (300-900 K), exceeding 1.1. Moreover, the selected APV materials, especially Ca3AsN, Ca3SbN, and Ca3BiN, maintain promising thermoelectric properties also in the medium-temperature range (approximate to 600 K), with ZT values of approximately 0.8, along with unconventional temperature-dependent thermal conductivities. Our work serves as a proof-of-concept example for designing materials for future medium-/high-temperature thermoelectric applications.
引用
收藏
页码:19567 / 19579
页数:13
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