Thermal issues have become increasingly important for the performance and lifetime of highly miniaturized and integrated devices. However, the high thermal resistance across the polymer/semiconductor interface greatly weakens the fast heat dissipation. In this study, applying the self-assembled monolayer (SAM) technique, organic molecules are employed as heat regulators to mediate interfacial thermal conductance (ITC) between semiconductors (silicon or Si) and polymers (polystyrene or PS). Silane-based SAM molecules with unique functional groups, such as –NH₂, –CH₃, –SH, and –Cl, are orderly assembled into Si–PS interfaces. Their roles in ITC and the heat transfer mechanism were systematically investigated. Molecular simulations demonstrate that the Si–PS interface decorated with SAM molecules can significantly facilitate heat transfer in varying degrees. Such a difference is primarily due to the different non-bonded interactions and compatibility between SAMs and PS. Compared with the pristine Si–PS interface, the interface incorporated with 3-chloropropyl trimethoxysilane shows the greatest improvement in ITC, about 507.02%. Such improvements are largely attributed to the SAM molecules, as the thermal bridges straighten the molecular SAM chains, develop strong non-bonded interactions with PS, provide the covalent bonding between Si and PS, exhibit a strong coupling effect between two materials’ vibrational modes, and eliminate the discontinuities in the temperature field. Eventually, these demonstrations are expected to offer molecular insights to enable effective thermal management through surface engineering for critical-heat transfer materials and microelectronic devices.

中文翻译：

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分子自组装单层异常增强聚合物-半导体界面的热导率

热问题对于高度微型化和集成设备的性能和寿命变得越来越重要。然而，聚合物/半导体界面的高热阻大大削弱了快速散热。在这项研究中，应用自组装单层 (SAM) 技术，有机分子被用作热调节剂来调节半导体（硅或 Si）和聚合物（聚苯乙烯或 PS）之间的界面热导率 (ITC)。基于硅烷的 SAM 分子，具有独特的官能团，例如 –NH ₂、–CH ₃, –SH, 和 –Cl, 有序组装成 Si-PS 界面。系统地研究了它们在 ITC 中的作用和传热机制。分子模拟表明，用 SAM 分子装饰的 Si-PS 界面可以在不同程度上显着促进热传递。这种差异主要是由于 SAM 和 PS 之间不同的非键合相互作用和兼容性。与原始 Si-PS 界面相比，掺入 3-氯丙基三甲氧基硅烷的界面显示出最大的 ITC 改善，约为 507.02%。这种改进主要归因于 SAM 分子，因为热桥使分子 SAM 链变直，与 PS 形成强烈的非键合相互作用，提供 Si 和 PS 之间的共价键合，在两种材料的振动模式之间表现出强烈的耦合效应，并消除了温度场中的不连续性。最终，这些演示有望提供分子洞察力，以通过关键传热材料和微电子设备的表面工程实现有效的热管理。