在单层CeX2 (X = O, S, Se, Te) 中,无和性驱动的低晶格导热率和高热电响应
Ziyi Pan1, Daxue Hao1, Wenjie Xiong1
1College of Physics Science and Technology, Yangzhou University, Jiangsu 225009, China. yangjp@yzu.edu.cn.
Physical chemistry chemical physics : PCCP
|February 17, 2026
概括
我们探索了用于高级应用的二维 (2D) 稀土二甲基化物. CeTe2具有超低的导热率,因此它是一个有前途的热电材料.
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
- 量子计算是一种量子计算.
背景情况:
- 二维 (2D) 稀土材料对于清洁能源和量子设备等技术至关重要.
- 它们在二维衍生品中的潜力在很大程度上仍未被探索,需要进一步调查.
研究的目的:
- 为了研究二维稀土二二甲基化物 (CeX2) 的热和电子传输特性.
- 评估它们作为热电材料的潜力.
主要方法:
- 第一个原则计算计算.
- 温度依赖的有效潜能理论.
- 无和的格子动力学
- 博尔兹曼的运输理论.
- 一开始的分子动力学模拟.
- 有限温度的声子光谱.
主要成果:
- CeX2化合物具有结构稳定性.
- 三声波散射是网格热传输的主要机制.
- 格子的热导率 (kL) 和带隙随着X元素的原子质量增加而减少.
- CeTe2在300K时显示出超低的kL (4.26W m-1 K-1).
- 导电带最小的特点是来自局部Ce 4f轨道的平面带.
- 价值带最大涉及混合的f (Ce) 和p (X) 轨道,促进高电导率和Seebeck系数.
- 在p型兴奋剂下,功率因子可以超过250μW m-1 K-2.
结论:
- CeX2材料结构稳定,适合用于热电应用.
- CeTe2 具有非常低的导热率,性能优于 MoS2.
- 电子结构支持高热电性能,特别是在p型兴奋剂中.
- 这项研究扩大了热电材料的库,并为设计基于稀土的能量转换装置提供了一个框架.
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