在使用优化间层电位的石墨烯/德国烯范德瓦尔斯异构中可调整的界面热导率
Sapta Sindhu Paul Chowdhury1, Sourav Thapliyal1, Bheema Lingam Chittari2
1Department of Physics, Indian Institute of Technology Jodhpur, N.H. 62, Nagaur Road, Karwar, Jodhpur, Rajasthan 342030, India.
The Journal of chemical physics
|August 27, 2025
概括
我们开发了在石墨烯/德国烯异构结构中模拟热传输的新潜力. 外部应变显著调整了界面导热率,压缩应变增加了136%.
科学领域:
- 材料科学
- 凝聚物质物理学
- 纳米技术
背景情况:
- 在范德瓦尔斯异构结构中建模界面热传输至关重要,但由于缺乏准确的层间潜力而受到限制.
- 石墨烯和德瓦尔斯异构结构对先进的电子和热应用具有前景.
研究的目的:
- 开发新的石墨烯/石墨烯异构层间潜力.
- 通过开发的潜力来研究接口导热性及其可调性.
- 了解外部应变,温度和相互作用强度对热传输的影响.
主要方法:
- 开始密度函数理论 (DFT) 计算以获得结合能量.
- 基于DFT结果的对间层潜力的开发.
- 使用开发潜力的界面导热率的计算.
- 对状态的声密度分析以了解应变效应.
主要成果:
- 开发的间层潜力准确地模拟了石墨烯/烯异构结构.
- 接口导热性是高度调整与外部应变.
- 沿着热流方向的压缩应变将界面热导电率 (ITC) 提高到不应力值的136%.
- 拉力应变将ITC降低到未拉力值的70%左右.
- 温度和层间相互作用强度都与ITC具有正相关性.
结论:
- 开发的间层潜力为研究石墨烯/异构的热传输提供了可靠的方法.
- 外部应变为控制这些材料界面导热的有效途径.
- 了解这些热传输机制对于设计下一代热管理设备至关重要.
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