分子热电器件的理论和应用研究

项目名称： 分子热电器件的理论和应用研究

项目编号： No.11247028

项目类型： 专项基金项目

立项/批准年度： 2013

项目学科： 物理学II

项目作者： 刘玉申

作者单位： 常熟理工学院

项目金额： 20万元

中文摘要： 目前分子热电转换器件面临的主要问题是较低的热电转换效率以及应用领域的开拓。鉴于这些问题，本项目将基于密度泛函理论，从第一性原理的角度围绕以下内容展开研究：（1）通过用官能团取代分子器件中的部分原子，来改变分子的电子和几何结构，从而对分子器件热电转化效率产生影响，寻找拥有较高热电品质因子的分子器件；（2）针对电子和声子相互作用是分子器件中比较重要和常见的物理现象之一，本项目拟结合量子力学的微扰理论和密度泛函理论，编写拥有自己知识产权的热电自洽数值计算程序，研究电子和声子相互作用对分子器件热电转化效率的影响，并探索其中的微观机制；（3）设计具有特殊功能的热电转换器件（譬如：分子热电制冷机和分子热电发动机），探讨其工作条件和原理，以及解决如何合理表征分子热电器件的品质因子的问题。因此该项目不仅拥有基础研究的科学价值，而且具有潜在的应用价值。

中文关键词： 分子热电器件；格林函数方法；第一性原理；功能器件；热电品质因子

英文摘要： The low thermoelectric conversion efficiency and fields of application development are major issues in present molecular thermoelectric devices. In view of these issues, based on density functional theory (DFT) and first-principles approach , we shall focus on the following research contents: (1) Finding the thermoelectric devices with high thermoelectric conversion efficiency by changing the electronic and geometrical structures; To achieve this purpose, we plan to employ the different functional groups replacing the partial atoms in molecular devices.(2) Electron-phonon interaction (EPI) is one of the more important and common physical phenomena in molecular devices. For this issue, we plan to write the thermoelectric self-consistent procedures of our own property rights with the help of quantum mechanical perturbation theory and DFT. On this basis, we will probe micromechanisms by investigating the effects of EPI on the thermoelectric effects of molecular devices.(3) Designing the thermoelectric devices with specific functions such as thermoelectric refrigerators and generators；Exploring their operating conditions and working principles, and how to characterize reasonable figure of merits of thermoelectric devices. Therefore, this project not only possesses scientific values of the basic research, but also

英文关键词： Molecular thermoelectric devices；Green'function methods；First-principles methods；Functional devices；Thermoelectric figure of merit