新型热电材料Y2Te3热电性能应变调控研究 | 人工晶体学报 -- 中国光学期刊网

人工晶体学报, 2023, 52 (8): 1422, 网络出版: 2023-10-28

新型热电材料Y₂Te₃热电性能应变调控研究

Thermoelectric Properties of the Novel Thermoelectric Material Y₂Te₃ Through Strain Modulation

论文大纲

夏雨虹 ^*杨振清周露露邵长金

作者单位

中国石油大学(北京)能源交叉学科基础研究中心，油气光学探测技术北京市重点实验室，北京 102249

热电材料应变热电性能硫族化合物第一性原理 thermoelectric material strain thermoelectric property Y2Te3 Y2Te3 chalcogenide first-principle

摘要

具有低晶格热导率的稀土硫族化合物Y2Te3是一种非常有前途的新型热电材料，施加应变是调控热电材料热电性能的有效手段。本文采用第一性原理方法结合半经典玻尔兹曼输运理论，通过施加-4%到4%的应变对Y2Te3材料的热电性能进行应变调控。研究表明，施加压缩应变对Y2Te3材料热电性能的提高优于施加拉伸应变。300 K下p型Y2Te3的最大功率因数由0.4 mW·m-1·K-2提升到1.6 mW·m-1·K-2，n型Y2Te3在压缩应变下最大功率因数由8 mW·m-1·K-2提升到11 mW·m-1·K-2。300 K下p型Y2Te3在应变调控下最大热电优值ZT由0.07提升到0.15，n型Y2Te3在压缩应变下最大热电优值ZT由0.7提升到0.9。因此，n型Y2Te3具有非常优异的热电性能，通过施加应变可以有效调控Y2Te3材料的热电性能，n型Y2Te3具有作为热电材料的巨大潜力。

Abstract

The rare-earth chalcogenides Y2Te3 with low lattice thermal conductivity is a very promising novel thermoelectric material. Applying strain is an effective way to modulate the thermoelectric properties of thermoelectric materials. In this paper, first-principles approach combined with the semiclassical Boltzmann transport theory were used to study the strain modulation of the thermoelectric properties of Y2Te3 materials, for which -4% to 4% strain was applied to the Y2Te3 materials. The results show that applying compressive strain may modulate thermoelectric properties more effectively than tensile strain. The maximum power factor of p-type Y2Te3 increases from 0.4 mW·m-1·K-2 to 1.6 mW·m-1·K-2 at 300 K, and the maximum power factor of n-type Y2Te3 increases from 8 mW·m-1·K-2 to 11 mW·m-1·K-2 under compressive strain. The maximum thermoelectric figure of merit (ZT) of p-type Y2Te3 increases from 0.07 to 0.15 under strain modulation at 300 K, and the maximum ZT of n-type Y2Te3 increases from 0.7 to 0.9 under compressive strain. Therefore, n-type Y2Te3 has very excellent thermoelectric properties, and the thermoelectric properties of Y2Te3 materials can be effectively regulated by applying strain. n-type Y2Te3 has great potential as a thermoelectric material.

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夏雨虹, 杨振清, 周露露, 邵长金. 新型热电材料Y₂Te₃热电性能应变调控研究[J]. 人工晶体学报, 2023, 52(8): 1422. XIA Yuhong, YANG Zhenqing, ZHOU Lulu, SHAO Changjin. Thermoelectric Properties of the Novel Thermoelectric Material Y₂Te₃ Through Strain Modulation[J]. Journal of Synthetic Crystals, 2023, 52(8): 1422.

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