梯形窄带隙稠环共轭分子的设计、合成、性质及其光伏性能研究

项目名称： 梯形窄带隙稠环共轭分子的设计、合成、性质及其光伏性能研究

项目编号： No.91333113

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： 朱晓张

作者单位： 中国科学院化学研究所

项目金额： 91万元

中文摘要： 窄带隙共轭分子的设计与合成是实现高性能有机太阳能电池的基本要素，有着十分重要的科学意义。本项目针对高效光电转换对有机光伏材料高迁移率、宽吸收光谱、电子能级匹配性和稳定性等基本要求，设计了具有梯形结构的窄带隙稠环共轭分子，从中筛选若干具有高效单线态裂变特性的共轭功能单元，为太阳能电池突破Shockley-Queisser理论效率极限提供可能。与经典的稠环芳烃-并苯的6-6并环结构不同，借助于不饱和五元碳环的芳香化特征，有效降低梯形共轭分子的HOMO/LUMO能级水平并提高其空气、热、光、电化学乃至器件稳定性。本项目一方面开发（杂）多环结构的高效构筑方法，实现梯形分子的选择性官能化，获得可供性质/光伏器件研究的梯形分子材料库；另一方面研究梯形分子结构等对固态堆积方式、光电物理性质和光伏器件性能的影响规律。该项目将为推动高性能小分子太阳能电池的开发发挥重要作用。

中文关键词： 二并苯并[a;e]戊搭烯；合成方法学；光电性质；有机场效应晶体管；有机太阳能电池

英文摘要： The design and synthesis of low bandgap pi-conjugated functional molecules is the key to realize high-performance organic photovoltaics and thus of great scientific importance. High carrier mobility, broad absorption, suitable electronic energy level and good stability/processibility are the primary requirements of organic photovoltaic materials for highly efficient photon-electron conversion. Here we designed polycyclic conjugated systems featured by ladder-type molecular structure. In contrast to 6-6-fused ring system of the classical acenes, the HOMO/LUMO energy levels of the ladder-type molecules can be effectively lowered by the aromatic tendency of unsaturated five-membered ring, which results in narrow bandgap and enhanced ambient,thermal-,photo-,electrochemical and even device stability. The project on the one hand will develop new and efficient synthetic methods for the construction of polycyclic structures that are of great synthetic challenges. The "cascade" strategy will be utilized for the multiple carbon-carbon formations.The selective functionalization of the ladder-type molecules will be realized to give a molecular library for property study and device applications. On the other hand, the relationships among molecular structures, the aggregation style, the related physical properties and photov

英文关键词： diaceno[a;e]pentalene；synthetic methodology；photoelectric properties；organic thin-film transistors；organic solar cells