染料敏化太阳能电池中染料/半导体界面电子转移过程的理论探讨和染料设计

项目名称： 染料敏化太阳能电池中染料/半导体界面电子转移过程的理论探讨和染料设计

项目编号： No.21203019

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理化学

项目作者： 耿允

作者单位： 东北师范大学

项目金额： 25万元

中文摘要： 有机太阳能电池因其成本低廉、绿色环保、易大规模生产等优点成为人们研究的热点，但当前较低的光电转换效率制约了其广泛应用。由于光电转换效率与诸多因素有关，其中很多机制在实验和理论上还不十分明确。因此，提高光电转换效率、探讨其机理成为重要研究课题。本项目拟采用密度泛函理论结合动力学模拟方法，对染料敏化太阳能电池中染料/半导体界面处的电子转移过程进行探讨。尝试建立合理的理论模型，对染料/半导体界面处电荷转移、复合和传输的过程进行较全面描述，阐明界面处电子转移的机制，构建界面处电子动力学与材料结构及界面结合的关系，进而设计合成高效的染料分子，并以理论为基础制备高性能染料敏化太阳能电池模型器件。

中文关键词： 染料敏化太阳能电池；界面电子转移；光电转换效率；密度泛函理论；

英文摘要： Recently, organic solar cell has become a research focus due to their merits,such as low cost, green enviromental protection,easy fabrication and so on. However, lower photoelectric conversion efficiency (PCE) of the organic solar cell, in comparison with silicon solar cell, obstruct their widely application. Many factors influence the PCE and many mechanisms are unclear now, thus enhancing the PCE and investigating the mechanism become an important research field. In this program, we will try to investigate the electron transfer process on dye/semiconductor interface in dye-sensitized solar cell (DSC) employing the density functional theory and Molecular Dynamics simulation. We will try to establish a reasonable theoretical model to describle accurately the electron transfer, recombination, transport process on the dye/semiconductor interface. The mechanism of electron transfer on interface will be elucidated, and the relationship among the electron dynamic, the structure property and the combination of dye and semiconductor on interface will be constructed. Meanwhile, based on the theoretical study, we will also design and sythesis new high-performance dyes and try to prepare the DSC device models with high performance.

英文关键词： dye-sensitized solar cell；electron transfer at interface；the power conversion efficiency；density functional theory；