Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study

IF 2.2 4区工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC Journal of Computational Electronics Pub Date : 2024-08-12 DOI:10.1007/s10825-024-02207-z

Di Cao, Jiannong Cao

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Abstract

First-principles calculations combined with the Boltzmann transport theory were used to calculate the thermoelectric characteristics of Zr_1−xNiSnTa_x (x = 0, 1/4, 1/8, 1/12, 1/16, 1/24, 1/32, 1/36, 1/48, and 1/64). Ta-doped ZrNiSn can effectively improve the Seebeck coefficient of Zr_1−xNiSnTa_x, and it can also reduce its thermal conductivity. The maximum Seebeck coefficients of p-type and n-type Zr_3/4NiSnTa_1/4 are 1117.58 μV/K and − 1059.47 μV/K, respectively. The maximum thermoelectric figure of merit of the p-type Zr_3/4NiSnTa_1/4 thermoelectric material is 0.98, and the maximum thermoelectric figure of merit of the n-type Zr_3/4NiSnTa_1/4 thermoelectric material is 0.97. The optimum thermoelectric figure of merit of Zr_1−xNiSnTa_x studied in this paper is higher than those of other studies. Our results demonstrate the good potential thermoelectric material of Zr_1−xNiSnTa_x for thermoelectric device applications.

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增强 Zr1-xNiSnTax 半赫斯勒合金的热电性能：第一原理研究

第一性原理计算结合玻尔兹曼输运理论计算了 Zr1-xNiSnTax （x = 0、1/4、1/8、1/12、1/16、1/24、1/32、1/36、1/48 和 1/64）的热电特性。掺杂 Ta 的 ZrNiSn 能有效提高 Zr1-xNiSnTax 的塞贝克系数，同时也能降低其热导率。p 型和 n 型 Zr3/4NiSnTa1/4 的最大塞贝克系数分别为 1117.58 μV/K 和 - 1059.47 μV/K。p 型 Zr3/4NiSnTa1/4 热电材料的最大热电系数为 0.98，n 型 Zr3/4NiSnTa1/4 热电材料的最大热电系数为 0.97。本文研究的 Zr1-xNiSnTax 最佳热电功勋值高于其他研究。我们的研究结果证明了 Zr1-xNiSnTax 热电材料在热电器件应用中的良好潜力。

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来源期刊

Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED

CiteScore

4.50

自引率

4.80%

发文量

142

审稿时长

>12 weeks

期刊介绍： he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.