有机材料热电性质的理论研究

项目名称： 有机材料热电性质的理论研究

项目编号： No.21273124

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： 王冬

作者单位： 清华大学

项目金额： 78万元

中文摘要： 有机热电研究的核心问题是输运问题。在本项目中，我们将发展和完善有机输运理论，结合第一性原理计算，针对有机分子晶体和低维纳米体系，研究材料的电导、赛贝克系数和电子热导，及温度、掺杂等因素和化学修饰、尺寸效应等对电子输运系数的影响，同时采用分子动力学方法研究晶格热导，最终达到预测材料的热电优值及最佳掺杂浓度的目的，为实验上寻找高效的热电材料提供理论指导，希望能推动有机热电这一领域的发展。

中文关键词： 有机热电材料；掺杂；电声耦合；热输运；电输运

英文摘要： The study of organic thermoelectric materials is centered on the transport properties of both electrons and phonons. In this proposal, we will extend and develop charge carrier transport theory, and combine first-principles calculations to study thermoelectric properties of organic materials. The materials interested include organic molecular crystals and low-dimensional and nanostructured organic semiconductors. We will calculate the electrical conductivity, the Seebeck coefficient, and the electronic thermal conductivity, focusing on the effect of temperature, doping level, chemical modification, dimensionality and size on these electrical transport coefficients. Meanwhile, we will extract the lattice thermal conductivity from molecular dynamics simulations, and finally we predict the thermoelectric figure merit and the optimal doping level of the materials. The predictions are helpful in the search for highly efficient organic thermoelectric materials, and provide guidance to the experiments.

英文关键词： organic thermoelectrics；doping；electron-phonon coupling；thermal transport；charge transport