外电场调控共轭分子电子转移效率的机理研究

项目名称： 外电场调控共轭分子电子转移效率的机理研究

项目编号： No.11304135

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 宋朋

作者单位： 辽宁大学

项目金额： 25万元

中文摘要： 探索外电场对共轭分子体系电子转移过程的调控机理，对提高有机光伏电池（OPV）光电转化效率的研究具有重要的现实意义。如何在外电场作用下，高效地把激子解离成自由电荷，是目前亟待解决的前沿课题之一。本项目拟在前期工作基础上，以不同共轭结构和耦合方式的富勒烯-噻吩聚合物为研究对象，采用量子力学微扰方法和非绝热跃迁理论，发展外电场下Marcus-Levich-Jortner电子转移非绝热理论模型，从外电场调节π电子云极化分布、电子相干性和电子态能级结构等角度，分析电子耦合、反应自由能和重整能对外电场的依赖关系，揭示外电场调控共轭分子电子转移效率的物理机制。期望通过本项目的研究对已有的实验结果给出更为合理的解释，为探索提高共轭分子电子转移效率的外部电场和内部结构等因素提供有效的理论途径，为设计与合成新型高效OPV光活性层共轭分子体系提供更充分的理论依据。

中文关键词： 外电场；电子转移；激子解离；电子耦合；非绝热动力学

英文摘要： To investigate the influence of external electric field on electron transfer process of conjugated molecule systems is of both fundamental and practical significance in governing the power conversion efficiency of organic photo-voltaic (OPV) cells. However, it is important to recognize that how does the external electric field, generated by the electrodes, enable efficient dissociation of the photogenerated excitons into separate charges, is still subject remained unanswered. Based on our preliminary groundwork, this project is to theorize a novel diabatic Marcus-Levich-Jortner model for describing the electron transfer reaction of C60/C70-Polymer-Porphyrin and C60/C70oooPolymer under external electric field, by employing the quantum mechanics perturbation method, nonadiabatic transition theory and static electric field corrected Coulombic interaction. In an attempt to reveal the physical mechanism of the influence of external electric field on electron transfer rate of these conjugated systems, the external electric field dependent electric coupling, Gibbs free energy and reorganization energy have been investigated from the point view of π-electron redistribution, electron-hole coherence and energy band structure of electronic states, which are adjusted by the external electric field. It is expected that resul

英文关键词： external electric field；electron transfer；exciton dissociation；electronic coupling；nonadiabatic dynamics