单分子量子体系热输运机理与声子调控

项目名称： 单分子量子体系热输运机理与声子调控

项目编号： No.11274105

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： 陈克求

作者单位： 湖南大学

项目金额： 78万元

中文摘要： 单分子量子体系中的热输运性质是当前国际上刚兴起的前沿研究热点，本项目以非平衡格林函数输运理论和第一性原理计算为基础，结合分子动力学方法，发展物理模型和计算方法，研究单分子结构和器件中的热输运性质及其声子调控机制。重点研究如下问题：（1）从理论上合理描述分子体系与外界环境耦合相互作用对体系热输运性质的影响，以及热量通过分子传输的机理；(2) 从理论上探索声子-声子相互作用、电子-声子相互作用对体系热输运性质的影响；（3）通过对分子实施掺杂、分子修饰、和分子裁剪等分子工程调控体系的声子输运和热导性质; (4) 从原理上构筑热调控分子器件如具有热整流效应的热二极管和具有热开关和放大效应的热晶体管等，并从结构和外场对其性能进行有效调控。本项目旨在从原子、分子层次揭示单分子量子体系声子输运和热导机理，从原理上设计具有新型结构和优异性能的分子尺度热量子器件。

中文关键词： 单分子量子体系；热输运；声子调控；非平衡格林函数输运理论；第一性原理计算

英文摘要： Thermal transport properties in unimolecular quantum systems have just become a forefront research topic due to prospective and potential applications in quantum devices. In this project, based on the nonequillibrium Green's functions transport theory, the first-principles calculations, as well as molecular dynamics methods, we will develop both physical models and computational methods, and investigate the thermal transport properties associated with phonons in unimolecular structures and devices； and focus on (i) the theoretical explorations for the coupling effects between molecules and environment on the thermal transport properties in system,and the mechanism of the thermal transports through the molecule; (ii)the theoretical explorations for the effects of the phonon-phonon and electron-phonon interactions on the thermal transport properties; (iii) the modulation of the phonon transport and thermal conductance by molecular engineering such as doping, molecular modification, molecular tailoring, and so on; (iv) the design of controllable thermal molecular devices such as thermal diodes and thermal transistors. Our goal is to explore at molecular or atom level the thermal transport mechanism in unimolecular quantum systems, and to design some thermal unimolecular quantum devices with novel structures and h

英文关键词： Unimolecular quantum systems；Thermal transport；Phonon modulation；Nonequilibrium Green's functions transport theory；First-Firstprinciples