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对热电应用的异构结构的第一原则研究,ZnSb双层/h-BN单层

Zakariae Darhi¹, Larbi El Farh¹, Ravindra Pandey²

¹Department of Physics, Mohamed 1st University, Oujda 60000, Morocco.

Materials (Basel, Switzerland)

|January 25, 2025

概括

使用六角化 (h-BN) 设计一种抗 (ZnSb) 双层异构结构,可增强电子流动性和热电功率因子,对能量转换应用具有前景.

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
纳米技术纳米技术

背景情况:

抗氧化物 (ZnSb) 是一种已知的热电材料.
最近的ZnSb双层合成提供了新的材料可能性.

研究的目的:

研究垂直范德瓦尔斯异构结构的特性,其中包括一个ZnSb双层和一个h-BN单层.
评估这种新型异构结构的电子,弹性,传输和热电特性.

主要方法:

用密度函数理论 (DFT) 进行计算分析.
设计并模拟了一个ZnSb双层/h-BN单层范德瓦尔斯异构结构.

主要成果:

与ZnSb双层相比,异构结构的形成显著提高了电子流动性.
在异构结构中观察到较小的带隙,从而提高了功率因子.
弹性特性也被分析,有助于全面理解.

结论:

支持h-BN的ZnSb双层异构结构显示了增强的热电性能.
这种设计显示了先进的热电能转换应用的巨大潜力.

关键词:

在 DFT 方面,它是最重要的.有两个层的 ZnSb.h-BN 一个单层.热电热电的电力.vdW 异构结构的异构结构

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P-N junction

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