石墨烯体系界面接触热传导性质的理论研究

项目名称： 石墨烯体系界面接触热传导性质的理论研究

项目编号： No.11274011

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 张刚

作者单位： 北京大学

项目金额： 75万元

中文摘要： 在本项目中，我们将从理论和计算模拟两个方面开展石墨烯体系界面接触热传导性质的系统研究，具体的研究内容包括：（1）利用分子动力学模拟研究石墨烯纳米带与半导体材料间的接触热阻。结合晶格动力学计算，揭示纳米尺度界面接触热传导的特有物理机制。（2）设计适当链接材料以降低石墨烯与半导体材料的界面接触热阻，获得高稳定性、低界面热阻的解决方案。（3）系统研究非理想界面、界面成键密度、掺杂、结构缺陷等因素对石墨烯与半导体界面接触热传导性质的影响。通过对计算结果的综合系统分析，提出降低界面接触热阻，提高石墨烯体系热传导能力的方案。（4）探索石墨烯与金属材料间的界面接触热阻。本项目拟通过以上的研究，深入理解纳米尺度界面接触热阻的物理特性。在物理机制研究的基础上，为基于石墨烯的纳米功能器件设计提供直接的理论支持。本项目的成功将为纳米尺度热传导理论以及纳米信息、能源功能器件中的热控制做出贡献。

中文关键词： 热传导；石墨烯；二维材料；界面热阻；热整流

英文摘要： Graphenes have recently elicited much interest for their extraordinary properties. Extremely high in-plane thermal conductivity has been observed in graphenes, which has potential use in many applications, such as temperature control and management in nano devices. When graphene and semiconductor (or metal) come in contact, there exists a temperature drop at the interface between the two surfaces in contact. This phenomenon is a result of the thermal contact resistance existing between the contacting surfaces. This is an important factor in applications, such as thermal control in nanoscale. In nanoscale, heat transfer is determined by the transport of energy carriers: phonons and electrons. For graphene, phonons are the primary energy carriers at room temperature and electronic thermal conductance can be ignored. While phonon thermal conduction in pristine graphene has been previously studied, no such work has been reported on graphene-semiconductor (or metal) interfaces. In this project, we will theoretically study the thermal contact conduction in graphene based systems, includes: (1) By using molecular dynamics simulation to study thermal contact resistance between graphene and semiconductors. Combine with lattice dynamics simulation, to investigate the physical mechanism of thermal contact resistance betwee

英文关键词： thermal transport；graphene；2D materials；interfacial thermal resistance；thermal rectification