相干电荷转移理论及其在有机光电功能材料中的应用

项目名称： 相干电荷转移理论及其在有机光电功能材料中的应用

项目编号： No.91333101

项目类型： 重大研究计划

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 赵仪

作者单位： 厦门大学

项目金额： 91万元

中文摘要： 随着对电荷转移研究的不断深入，传统电荷转移理论的局限性变得越来越明显，尤其是新型有机光电材料中的电荷转移对已有理论提出了新的挑战。该类体系中较强的电声耦合，使得成熟的能带理论和局域电荷蛙跳模型均无法直接适用，导致对光电转化效率起重要作用的电荷传输机理一直存在争论。课题拟针对电荷转移的新挑战，发展相干电荷转移动力学理论，将能带理论和蛙跳模型统一起来，并将发展的理论与电子结构计算结合，进而理论上预测有机光电材料中的电荷传输机理。具体而言：（1）发展相干电荷转移理论，得到能够研究纳米尺度光电材料且满足精细平衡原理的电荷动力学方法；（2）拓展理论来研究光诱导的激子或电子-空穴对的动力学过程，调查对有机光电功能材料效率起决定作用的界面电荷分离过程；（3）结合电子结构计算，研究几个具体有机材料（如聚噻吩-富勒烯衍生物）中的电荷迁移率和电荷分离动态过程，尝试澄清目前电荷转移机制中争论的问题。

中文关键词： 有机光电材料；载流子；相干量子动力学；；

英文摘要： With the deep understanding of charge transfer (CT) processes, it is found that the traditional CT theories meet many challenges , especially in the applications to CT of organic photoelectric materials. In those systems, the energy band theory and local charge hopping model cannot be directly used because of strong electron-phonon coupling and strong electronic coupling, resulting in that charge transport mechanism, an important factor for photoelectric conversion efficiency, has been controversial. Focusing on this controversial problem, this project will propose the theoretical models for coherent CT dynamics, which should be able to unify the energy band theory and hopping model. Furthermore, the project will combine the proposed models with electronic structure calculations to reveal the CT mechanism in several concrete organic photoelectric materials. Specifically: ( 1 ) develop coherent CT theories. The strategy is to consider the molecular vibrational effects as electronic energy fluctuations. The resulting models should be applicable to CT dynamics in nanoscale materials for the population satisfying the principle of detailed balance; ( 2 ) extend the theories to the dynamics of photoinduced exciton or electron-hole pair and find the key factors to control the charge separation on the interface of organ

英文关键词： organic photoelectric material；carrier；coherent quantum dynamics；；