Structural, Mechanical, and Thermoelectric Properties of Quaternary Heusler Compounds CuCoZrZ (Z = Sn, Pb): A First-Principles Investigation

被引：1
|
作者：
Lin, Tingting [1 ]
Gao, Qiang [2 ]
Zhong, Jun [3 ]
Yu, Suye [1 ]
Liu, Guodong [4 ]
机构：
[1] North China Inst Aerosp Engn, Sch Liberal Arts & Sci, Langfang 065000, Peoples R China
[2] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China
[3] North China Inst Aerosp Engn, Coll Mat Engn, Langfang 065000, Peoples R China
[4] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2025年 / 262卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Heusler compounds; Seebeck coefficients; thermal conductivities; thermoelectric properties; HIGH-SPIN-POLARIZATION; ELASTIC PROPERTIES; ENERGY-CONVERSION; PHASE-STABILITY; AB-INITIO; PERFORMANCE; NB;
D O I：
10.1002/pssb.202400278
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The structural, mechanical, and thermoelectric properties of quaternary CuCoZrZ (Z = Sn, Pb) Heusler compounds are theoretically investigated. Both compounds are mechanically and dynamically stable. The indirect semiconductor bandgaps of 0.220 eV for CuCoZrSn and 0.197 eV for CuCoZrPb are observed using the Tran and Blaha-modified Becke-Johnson technique. The lattice thermal conductivities, calculated by the Slack approach, are 4.69 and 6.90 W mK-1 for CuCoZrSn and CuCoZrPb at 300 K, respectively. The relationship between thermoelectric properties and carrier concentration is studied using the BoltzTrap code. Both n- and p-type CuCoZrZ (Z = Sn, Pb) compounds exhibit high ZT values, making them promising thermoelectric materials. The structural, mechanical, and thermoelectric properties of quaternary CuCoZrZ (Z = Sn, Pb) Heusler compounds are theoretically investigated. Both compounds are indirect-bandgap semiconductors. The thermoelectric properties are calculated using the BoltzTrap code. Both n- and p-type CuCoZrZ (Z = Sn, Pb) compounds show high ZT values, making them promising thermoelectric materials.image (c) 2024 WILEY-VCH GmbH
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页数：8
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