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在p型SnSe晶体中优化热电性能,通过局部化的格子扭曲和带收

Suniya Siddique¹, Ghulam Abbas^2,3, Manzar Mushaf Yaqoob⁴

¹Shenzhen Key Laboratory of Advanced Thin Films and Applications, College of Physics and optoelectronic engineering, Shenzhen University, Shenzhen, 518060, P. R. China.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)

|December 25, 2024

概括

这项研究通过引入缺陷和兴奋剂来提高锡化物 (SnSe) 晶体的热电性能. 这种方法优化了电子性能,减少了热传输,实现了高功率 (ZT).

科学领域:

材料科学材料科学材料科学
固态物理固态物理
纳米技术纳米技术

背景情况:

像锡化物 (SnSe) 这样的晶体热电材料对于能量转换和热管理至关重要.
提高功率 (ZT) 是提高热电设备效率的关键.

研究的目的:

为了显著提高SnSe晶体中的热电功率 (ZT).
调查格子扭曲和频段收对热电性质的综合影响.
为设计高性能热电材料提供框架.

主要方法:

密度函数理论 (DFT) 的计算被用来研究缺陷机制.
研究了阴离子空缺和 (Pb) 替代性兴奋剂对SnSe电子结构的影响.
分析了诱导缺陷对声子散射和导热性的影响.

主要成果:

通过带收和格子扭曲,实现了ZT的显著增强.
阴离子空缺和Pb兴奋剂促进了带的趋同,增加了Seebeck系数 (S).
优化的载体度 (n_H) 和电导率 (σ) 导致了更高的功率因子 (PF).
局部化的格子扭曲降低了773 K的格子导热率 (κ_lat) 到0.29 W m^-1 K^-1 .
在Sn_0.92Pb_0.03Se.中获得了1.8的高ZT.

结论:

对声子和电子传输的协同效应显著提高了热电性能.
第一原则的见解与实验验证相结合,为理性材料设计提供了一条途径.
开发的战略是有效的创建先进的热电材料.

关键词:

这是SnSe晶体.频段收频段收频段收招聘职位的空缺情况格子扭曲的格子扭曲是什么网格热导电性网格热导电性热电材料是一种热电材料.

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