应变有助于大幅降低格子导热率,并改善了Janus MXenes中的热电特性
Himanshu Murari1, Swati Shaw1, Subhradip Ghosh1
1Department of Physics, Indian Institute of Technology Guwahati, Guwahati 781039, Assam, India.
概括
斯MXenes的表面和应变工程可以显著提高热电效率. 施加拉伸应变降低了导热率并增加了西贝克系数,优化了这些二维材料的性能.
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:
- 作为一类二维材料的MXenes为表面工程提供了构成灵活性.
- 热电材料将热转化为电力,但提高效率对于应用至关重要.
研究的目的:
- 探索表面和应变工程策略,以提高MXenes的热电效率.
- 研究拉伸应变对Janus MXenes电子和晶格热电特性的影响.
主要方法:
- 使用了第一原则的电子结构计算.
- 采用了半经典的博尔兹曼运输理论.
- 系统地将双轴拉伸应变应用于表面工程的Janus MXenes (Zr2COS,ZrHfCO2,ZrHfCOS).
主要成果:
- 在研究的Janus MXene化合物中,拉力应变被发现可以最大限度地提高热电效率.
- 由于增加了不协调性,观察到格子导热率的显著降低.
- 在中等拉伸力应变下实现了Seebeck系数的提升.
结论:
- 表面和应变工程是改善MXene热电性能的有效方法.
- 对应变效的微观理解为热电应用优化类似的二维材料提供了洞察力.
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