First-principles investigation of the structural, mechanical, electronic and thermoelectric properties of ZnFeNbAl Heusler compound

被引：1
作者：
Lin, Tingting [1 ]
Gao, Qiang [3 ]
Liu, Guodong [2 ,4 ]
机构：
[1] North China Inst Aerosp Engn, Sch Liberal Arts & Sci, Langfang 065000, Peoples R China
[2] Hebei Univ Technol, Sch Mat Sci & Engn, Tianjin 300130, Peoples R China
[3] Shenyang Univ Technol, Sch Sci, Shenyang 110870, Peoples R China
[4] Bldg 8, 1st Rd, Tianjin, Peoples R China
来源：
MATERIALS TODAY COMMUNICATIONS | 2023年 / 34卷
关键词：
Heusler compound; Electronic properties; Semiconductor; Thermoelectric properties; N-TYPE; THERMODYNAMIC PROPERTIES; ELASTIC PROPERTIES; ENERGY-CONVERSION; PHASE-STABILITY; AB-INITIO; PERFORMANCE; ZRNISN; PURE; GA;
D O I：
10.1016/j.mtcomm.2022.105046
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this paper, we theoretically studied the physical properties of ZnFeNbAl compound in the Heusler structure. The results of formation energy, phonon dispersion and elastic constants suggest that ZnFeNbAl is chemically, dynamically and mechanically stable. The compound is an indirect bandgap semiconductor with a gap of 0.244 eV. The thermoelectric properties of ZnFeNbAl are investigated using BoltzTrap code. The Seebeck coefficient and lattice thermal conductivity are 180.80 mu V/K and 0.209 W/mK at room temperature, respectively. The resulting thermoelectric figure of merit (ZT) of the ZnFeNbAl compound reaches 0.69 over a wide temperature range, making it a promising thermoelectric material.
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页数：8
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