咔唑-噻吩基D-π-A卟啉敏化剂的设计、合成及其在染料敏化太阳能电池中的应用

项目名称： 咔唑-噻吩基D-π-A卟啉敏化剂的设计、合成及其在染料敏化太阳能电池中的应用

项目编号： No.21201037

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 无机化学

项目作者： 凡素华

作者单位： 阜阳师范学院

项目金额： 25万元

中文摘要： 与硅太阳能电池相比，染料敏化太阳能电池因制备工艺简单、成本低和较高的光电转换效率而备受关注。本项目以拓宽和增强敏化剂对太阳光的吸收、抑制光诱导电子转移过程中电子和空穴的复合为思路，基于Gaussian理论计算，设计、合成以卟啉-噻吩π桥连接具有强给电子特性和空穴传输功能的咔唑给体（D）、羧酸受体（A）形成的D-π-A型卟啉敏化剂。利用两电极法构建"三明治"式染料敏化太阳能电池。研究引入咔唑、噻吩对敏化剂光电转换性质的影响，并研究咔唑和噻吩的协同作用对光伏电池性能的改善。利用密度泛函（DFT）和含时密度泛函（TD-DFT）计算分子基态和激发态的分子轨道成分、电子云密度分布、电荷布居等性质，微观上解释咔唑和噻吩引入卟啉环后对光电性质的影响，探索咔唑作为给体和空穴传输材料在电子转移过程中的微观机制。本课题的研究将为设计高效的卟啉敏化剂和该类敏化剂的实际应用提供重要的科学依据。

中文关键词： 卟啉；染料敏化太阳能电池；共敏化；敏化剂；对电极

英文摘要： Dye-sensitized solar cells (DSSCs) have attracted great attention due to their ease of fabrication, low cost, and high light-to-electricity conversion efficiencies compared with those of commercial silicon solar cells. The approach of this project is to expand and enhance the sunlight absorption of the sensitizer, suppress the recombination of electrons and holes in photoinduced electron transfer process. The porphyrin sensitizers with a D-π-A structure, in which π ?represents a porphyrin-thiophene π-conjugation bridge serving as a spacer between the carbazole donor D and the carboxyl anchoring group A, were designed and will be synthesized based on the theoretic calculation using Gaussian. The synthesized porphyrin dyes are used as photosensitizers to fabricate the sandwich-type two-electrode DSSCs. The influences on the photoelectric conversion properties of the sensitizers will be investigated. And the improvement in the performance of photovoltaic cells due to the synergy of carbazole and thiophene will also be studied. In order to obtain the microscopic interpretation of the influences and the micro-mechanism of carbazole as electron donor and hole transport materials in the process of electron transport, the molecular orbital compositions of the ground states and excited states, electron density distribut

英文关键词： Porphyrin；Dye-sensitized solar cells；Co-sensitization；Sensitizers；Counter electrode