抗结合状态在边缘共享金属基化物中驱动非和性和低导热性
Harpriya Minhas1, Rahul Kumar Sharma1, Biswarup Pathak1
1Department of Chemistry, Indian Institute of Technology (IIT) Indore, Indore, Madhya Pradesh 453552, India.
ACS applied materials & interfaces
|October 25, 2025
概括
在热电材料中,立体化学活跃的单一对和轨道杂交显著降低了晶格导热率. 这项研究揭示了这些结合特征如何增强声子散射,为新的高性能热电材料铺平了道路.
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
- 计算化学计算化学
背景情况:
- 格子的热导率 (κL) 是热电材料性能的一个关键因素.
- 众所周知,在边缘共享多面体中,立体化学活性单独对 (SCALP) 和轨道杂交已知会影响 κL.
研究的目的:
- 调查负责抑制热电材料中的晶格导热性的粘合驱动机制.
- 建立设计高性能热电材料的框架.
主要方法:
- 利用机器学习的原子间潜力来模拟和分析热传输.
- 系统地探测了结合特性及其与声子散射的相关性.
- 引入了新的结合描述符来量化不和性.
主要成果:
- 证明了SCALPs,pnictogen-pnictogen (Pn-Pn) 结合和边缘共享多面体有助于超低的 κ .
- 表明这些因素导致在价值带最大值附近的抗结合状态,加剧了声子散射.
- 验证了一组结合描述符 (单双角度,单双距离,离子性,杂交) 用于预测不和性.
结论:
- 该研究阐明了热电材料中超低晶格导热率的根本起源.
- 开发的以粘合为中心的框架为发现新型高性能热电材料提供了合理的设计策略.
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