潜在的热电材料Tl3XS4 (X = V,Nb,Ta) 具有超低的晶格导热率
Xiefei Song1, Guangzhao Wang2, Wenzhong Li1
1College of Physics and Information Engineering, Zhaotong University, Zhaotong 657000, Yunnan, China. xiefsong2023@163.com.
Physical chemistry chemical physics : PCCP
|December 10, 2024
概括
基于的化合物Tl3XS4 (X = V,Nb,Ta) 显示出作为先进的热电材料的前景. 它们具有超低的导热率和良好的稳定性,使它们适合利用废热发电.
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:
- 对于可持续能源的日益增长的需求推动了用于废热采集的先进热电 (TE) 材料的研究.
- Tl3VS4已经证明了超低的晶格导热率,促使对相关化合物的进一步调查.
研究的目的:
- 系统地探索Tl3XS4 (X = V,Nb,Ta) 化合物的热电特性.
- 评估它们作为热电发电效率高的材料的潜力.
主要方法:
- 利用第一原理计算和半经典的博尔兹曼运输理论.
- 进行了Ab Initio分子动力学 (AIMD) 模拟和声计算以评估稳定性.
- 分析了电子结构,晶格导热率和西贝克系数.
主要成果:
- Tl3XS4化合物在各种温度 (300,500,700 K) 上表现出极好的动态和热稳定性.
- 实现了超低的晶格导热率 (<0.5 W m-1 K-1 在300 K),证实了纳米结构化策略的有效性.
- 确定最佳功率 (ZT) 值:p型TL3VS4的1.17,n型TL3NbS4的0.84,p型TL3TaS4的0.65在300K时.
结论:
- Tl3XS4 (X = V,Nb,Ta) 化合物被认为是有前途的热电材料.
- 这项研究为这些材料的电子,动态和热电特性提供了宝贵的见解.
- 结果为推进热电技术提供了更深入的理解.
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