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混合和纳米结构形式的SnSeSe的电子和热性能

Mergim Gülmen¹, Savaş Berber²

¹Department of Physics, Gebze Technical University, Gebze, 41400, Turkey. mgulmen@gtu.edu.tr.

Scientific reports

|November 29, 2025

概括

本研究探讨了用于热电应用的锡化物 (SnSe) 纳米结构和混合物. 混合SnSe材料和纳米结构的CsPbI3在实际使用中显示出有希望的高热电性能 (ZT).

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:

锡化 (SnSe) 是一个有前途的热电材料.
纳米结构和混合化是增强热电性能的关键策略.
高效的热电材料对于废热回收和固态冷却至关重要.

研究的目的:

从理论上研究纳米结构化和混合化锡化 (SnSe) 的电气,结构和热电特性.
为了评估CsPbI3的热电性能,使用不同的层数.
为先进的热电应用确定有前途的材料和战略.

主要方法:

使用密度函数理论 (DFT) 的第一原则计算.
半经典的博尔茨曼运输理论通过BoltzTraP代码应用.
分析能量带结构和状态的预测密度.

主要成果:

纳米结构和混合SnSe (SnSe-hBN,SnSe-CsPbI3) 在低温和室温下均表现出约1的ZT值.
混合SnSe-hBN和SnSe-CsPbI3通过Seebeck系数优化和兴奋剂显示可调节的热电特性.
纳米结构的CsPbI3显示出高ZT值为2.5,这表明热电应用的巨大潜力.

结论:

混合和纳米结构的SnSe材料提供了极好的热电潜力.
纳米结构的CsPbI3被确定为热电器件的非常有前途的矿.
战略性材料设计,包括混合化和纳米结构,对于推进热电技术至关重要.

关键词:

密度函数理论密度函数理论电子运输系数电子运输系数混合化合物的混合化合物.纳米结构材料是一种材料.热电热电的电力.

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