单层BiSbTeSe2热电性能的第一性原理研究

摘要/Abstract

摘要： 本文利用第一性原理计算并结合玻尔兹曼输运方程,预测了一种热电性能优良的新型Bi₂Te₃基材料,即单层BiSbTeSe₂。通过系统计算单层BiSbTeSe₂的电子能带结构和热电输运性质,发现单层BiSbTeSe₂在300 K时的塞贝克系数达到最高值(522 μV· K^-1),在500 K时功率因子与弛豫时间的比值最大为5.78 W· m^-1·K^-2·s^-1。除此之外,单层BiSbTeSe₂还具有较低的晶格热导率和较高的迁移率。在最佳p型掺杂下,单层BiSbTeSe₂在500 K时的热电优值 ZT高达3.95。单层BiSbTeSe₂的优良性能表明其在300~500 K的中温热电器件领域具有潜在的应用价值,可以为进一步开发高性能Bi₂Te₃基热电材料提供设计依据。

关键词: 第一性原理, Bi₂Te₃基材料, 电子结构, 热电输运, 热电优值, 层状材料

Abstract: Based on the first-principles calculation and Boltzmann transport equation, a new Bi₂Te₃-based material with excellent thermoelectric properties, namely monolayer BiSbTeSe₂, is predicted. By systematically calculating the electronic band structure and thermoelectric transport properties of monolayer BiSbTeSe₂, it is found that the maximum Seebeck coefficient of monolayer BiSbTeSe₂ reaches the highest value (522 μV·K^-1) at 300 K, and the maximum ratio of power factor to relaxation time at 500 K is 5.78 W·m^-1·K^-2·s^-1. In addition, the monolayer BiSbTeSe₂ has lower lattice thermal conductivity and higher mobility. Under the optimum p-type doping, the thermoelectric figure of merit ZT of monolayer BiSbTeSe₂ at 500 K is as high as 3.95. The excellent performance of monolayer BiSbTeSe₂ shows that it has potential application value in the field of medium-temperature electrical devices in the temperature range of 300~500 K, which can provide design basis for further developing high-performance Bi₂Te₃-based thermoelectric materials.

Key words: first-principle, Bi₂Te₃-based material, electronic structure, thermoelectric transport, thermoelectric figure of merit, layered material

中图分类号:

O469

张倩, 毕亚军, 李佳. 单层BiSbTeSe₂热电性能的第一性原理研究[J]. 人工晶体学报, 2023, 52(10): 1780-1786.

ZHANG Qian, BI Yajun, LI Jia. First-Principles Study on Thermoelectric Properties of Monolayer BiSbTeSe₂[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2023, 52(10): 1780-1786.

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单层BiSbTeSe₂热电性能的第一性原理研究

First-Principles Study on Thermoelectric Properties of Monolayer BiSbTeSe₂

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