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用Hf合的ZrNiSn增强的热电性能:一项第一原理研究

Di Cao^1,2, Jiannong Cao^3,4

¹School of Earth Science and Resources, Chang'an University, Xi'an, 710054, China.

Journal of molecular modeling

|August 14, 2024

概括

这项研究表明,将ZrNiSn与哈夫 (Hf) 合,可以增强热电特性. 与纯ZrNiSn相比,Hf合的ZrNiSn表现出更好的功率因子和功率 (ZT) 数据,使它们成为有前途的热电材料.

科学领域:

材料科学材料科学材料科学
凝聚物质物理学凝聚物质物理学
固态化学固态化学

背景情况:

热电材料通过将废热转化为电力提供可持续的能源解决方案.
优化像ZrNiSn这样的材料的热电性能对于高效的能量收获至关重要.

研究的目的:

系统地研究 (Hf) 兴奋剂对ZrNiSn.热电特性的影响.
评估Hf-doped ZrNiSn作为先进的热电材料的潜力.

主要方法:

使用了结合博尔兹曼运输方程的第一原理计算.
在WIEN2K代码中使用了全潜力线性增强平面波 (FP-LAPW) 方法.
在BoltzTraP代码中实现的半经典博尔茨曼理论被用于热电性能计算.

主要成果:

Zr_1-xNiSnHf_x的功率因子随着温度 (3001200 K) 的增加而增加,这是由于电导率的增加大于Seebeck系数的减少.
Zr_7/8NiSnHf_1/8显示了最高的功率系数,尽管由于更高的电子导热性,它的功率 (ZT) 与其他组合相比较.
对于p型 (n型) Zr_1-xNiSnHf_x的最大ZT值在300 K时达到0.98 (0.97),在1200 K时达到0.72 (0.73),超过了纯ZrNiSn.

结论:

哈夫尼兴奋剂显著提高了ZrNiSn.的热电性能.
Hf-doped ZrNiSn被确定为下一代热电应用的有希望的候选者.

关键词:

博尔兹曼运输理论是什么?半豪斯勒热电材料的热电材料在Hf-doped ZrNiSnn中使用.热电性质的热电性质

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