二维Janus MoXSiN2 (X = S,Se 和 Te) 的热传输特性
Siyu Gan1, Qinqin Wei1, Guiling He1
1School of Science, Key Laboratory of High Performance Scientific Computation, Xihua University, Chengdu 610039, China.
Langmuir : the ACS journal of surfaces and colloids
|May 29, 2024
概括
由于增强的语子散射,Janus MoXSiN2 材料的导热率显著降低. 本研究阐明了用于热管理应用的Janus材料中热传输调制的机制.
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
- 计算材料科学科学 计算材料科学
背景情况:
- 雅努斯材料提供可调整的物理和化学性能.
- 在Janus材料中控制热传输的机制尚不清楚.
研究的目的:
- 为了研究二维Janus MoXSiN2 (X = S,Se,Te) 材料的热传输特性.
- 阐明这些斯材料中热导率调节的潜在机制.
主要方法:
- 使用第一原理计算系统地研究热传输.
- 为MoXSiN2结构计算了格子导热率 (κl).
主要成果:
- 简氏MoXSiN2材料的晶格导热率明显低于MoSi2N4.4的晶格导热率.
- 在300K时,MoSSiN2,MoSeSiN2和MoTeSiN2的 κl值分别为47.2,24.3和40.6 W/mK.
- 在MoTeSiN2中异常的导热性归因于声子频率和无声性的竞争效应.
结论:
- 在MoSi2N4中引入VI组元素,增强了声子散射,降低了导热性.
- 这项研究阐明了Janus材料中热传输调节的机制.
- 斯MoXSiN2材料显示出热管理应用的潜力.
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