{"title":"增强 Zr1-xNiSnTax 半赫斯勒合金的热电性能：第一原理研究","authors":"Di Cao, Jiannong Cao","doi":"10.1007/s10825-024-02207-z","DOIUrl":null,"url":null,"abstract":"<p>First-principles calculations combined with the Boltzmann transport theory were used to calculate the thermoelectric characteristics of Zr<sub>1−x</sub>NiSnTa<sub>x</sub> (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<sub>1−x</sub>NiSnTa<sub>x</sub>, and it can also reduce its thermal conductivity. The maximum Seebeck coefficients of <i>p</i>-type and <i>n</i>-type Zr<sub>3/4</sub>NiSnTa<sub>1/4</sub> are 1117.58 μV/K and − 1059.47 μV/K, respectively. The maximum thermoelectric figure of merit of the <i>p</i>-type Zr<sub>3/4</sub>NiSnTa<sub>1/4</sub> thermoelectric material is 0.98, and the maximum thermoelectric figure of merit of the <i>n</i>-type Zr<sub>3/4</sub>NiSnTa<sub>1/4</sub> thermoelectric material is 0.97. The optimum thermoelectric figure of merit of Zr<sub>1−x</sub>NiSnTa<sub>x</sub> studied in this paper is higher than those of other studies. Our results demonstrate the good potential thermoelectric material of Zr<sub>1−x</sub>NiSnTa<sub>x</sub> for thermoelectric device applications.</p>","PeriodicalId":620,"journal":{"name":"Journal of Computational Electronics","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2024-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study\",\"authors\":\"Di Cao, Jiannong Cao\",\"doi\":\"10.1007/s10825-024-02207-z\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>First-principles calculations combined with the Boltzmann transport theory were used to calculate the thermoelectric characteristics of Zr<sub>1−x</sub>NiSnTa<sub>x</sub> (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<sub>1−x</sub>NiSnTa<sub>x</sub>, and it can also reduce its thermal conductivity. The maximum Seebeck coefficients of <i>p</i>-type and <i>n</i>-type Zr<sub>3/4</sub>NiSnTa<sub>1/4</sub> are 1117.58 μV/K and − 1059.47 μV/K, respectively. The maximum thermoelectric figure of merit of the <i>p</i>-type Zr<sub>3/4</sub>NiSnTa<sub>1/4</sub> thermoelectric material is 0.98, and the maximum thermoelectric figure of merit of the <i>n</i>-type Zr<sub>3/4</sub>NiSnTa<sub>1/4</sub> thermoelectric material is 0.97. The optimum thermoelectric figure of merit of Zr<sub>1−x</sub>NiSnTa<sub>x</sub> studied in this paper is higher than those of other studies. Our results demonstrate the good potential thermoelectric material of Zr<sub>1−x</sub>NiSnTa<sub>x</sub> for thermoelectric device applications.</p>\",\"PeriodicalId\":620,\"journal\":{\"name\":\"Journal of Computational Electronics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2024-08-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Computational Electronics\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1007/s10825-024-02207-z\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, ELECTRICAL & ELECTRONIC\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Computational Electronics","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1007/s10825-024-02207-z","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
Enhanced thermoelectric performance of Zr1−xNiSnTax half-Heusler alloys: a first-principle study
First-principles calculations combined with the Boltzmann transport theory were used to calculate the thermoelectric characteristics of Zr1−xNiSnTax (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 Zr1−xNiSnTax, and it can also reduce its thermal conductivity. The maximum Seebeck coefficients of p-type and n-type Zr3/4NiSnTa1/4 are 1117.58 μV/K and − 1059.47 μV/K, respectively. The maximum thermoelectric figure of merit of the p-type Zr3/4NiSnTa1/4 thermoelectric material is 0.98, and the maximum thermoelectric figure of merit of the n-type Zr3/4NiSnTa1/4 thermoelectric material is 0.97. The optimum thermoelectric figure of merit of Zr1−xNiSnTax studied in this paper is higher than those of other studies. Our results demonstrate the good potential thermoelectric material of Zr1−xNiSnTax for thermoelectric device applications.
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.
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