新型热电材料Y2Te3热电性能应变调控研究

摘要/Abstract

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。

关键词: 热电材料, 应变, 热电性能, Y₂Te₃, 硫族化合物, 第一性原理

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.

Key words: thermoelectric material, strain, thermoelectric property, Y₂Te₃, chalcogenide, first-principle

中图分类号:

TB34

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): 1422-1431.

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): 1422-1431.

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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

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