碳纳米管异质界面热量输运微观机制的研究

Due to their unique structures and excellent electrical and thermal conductivity, carbon nanotubes (CNTs) show great potential in applications of electrical, electronic and energy conversion. However, the interfacial thermal resistance between CNT and other materials greatly limits playing their performance in the applications. In this project, we'll build CNT heterojunction interface structures and optimize them by first-principles for the purpose of studying how interaction and bonding of the interface atoms.The electronic structures and force constants are obtained based on first-principles density functional theory calculations.Phonon and electronic transport through a heterogeneous interface are studied by Green function method and thermal conductances of the interface are calculated by formulas. We'll discuss how phonon and electronic coupling at the CNT heterojunction interface and analyze the relationship between these coupling effects and the heat conductance. It will reveal how bondings of the interface atoms, layers and diameter of CNT, symmetry of CNT, field ,and other factors influence on the interface heat transport. These studies were designed to clarify the microscopic mechanism of the CNT heterojunction interface heat transport. They will provide necessary scientific basis in giving full play to the superior performance of CNT and related materials in the micro-nano electronics applications for thermal design and thermal management.

碳纳米管（CNT）因其独特的结构和优异的导电、导热等性质使其在电子电气与能源转换组件等应用中具有极大的潜力。然而，在实际应用中，CNT与其它材料之间的界面热阻大大的限制了其本身性能的发挥。本项目拟构建CNT异质界面结构并采用第一性原理对其进行优化，对CNT异质界面原子相互作用及键合问题进行分析；基于第一性原理密度泛函理论计算CNT异质界面电子结构及原子力常数，利用格林函数方法模拟CNT异质界面的电子和声子输运性质；进一步计算声子及电子输运引起的CNT异质界面热传导，探讨声子和电子耦合作用对CNT异质界面热导的影响；研究CNT异质界面原子的成键情况、CNT直径和层数、CNT的对称性及外场等因素对CNT异质界面热量输运的影响。这些研究旨在厘清CNT异质界面热量输运微观机制，为充分发挥CNT及相关材料优异的性能及其在微纳电子应用中的热设计和热管理提供必要的科学依据和技术途径。

碳纳米管（CNT）因其独特的结构和优异的导电、导热等性质使其在电子电气与能源转换组件等应用中具有极大的潜力。然而，在实际应用中，CNT与其它材料之间的界面热阻大大的限制了其本身性能的发挥。本项目对CNT的结构及其热物理性质进行了研究，并讨论了CNT的尺寸效应对其热物理性质的影响；构建了CNT异质界面结构并采用第一性原理对其进行优化，对CNT异质界面原子相互作用及键合问题进行分析；基于第一性原理密度泛函理论计算CNT异质界面电子结构及原子力常数，利用格林函数方法模拟CNT异质界面的电子和声子输运性质；研究CNT异质界面原子的成键情况等因素对CNT异质界面热量输运的影响。这些研究旨在厘清CNT异质界面热量输运微观机制，为充分发挥CNT及相关材料优异的性能及其在微纳电子应用中的热设计和热管理提供必要的科学依据和技术途径。