围绕国家能源重大战略需求，针对目前染料敏化太阳电池中多通道电荷转移动力学相关的原子分子层次的表面化学认识不甚清晰，无法实现染料分子结构和光伏参数之间的理性关联，新材料的开发主要依赖于经验试错法和器件性能提升比较缓慢的状况，本项目拟结合二氧化钛/染料组装体的理论计算及模拟和染料在半导体纳晶表面组装的微观表征，揭示染料分子在半导体纳晶表面的自组装机制，实现染料在半导体纳晶表面的有序、致密、单分子层组装。利用时间分辨光谱和电学测量技术，系统研究复杂界面电荷转移动力学，澄清染料分子结构-组装体微纳特征-电荷转移动力学-器件参数之间的内在关联机制。在此基础上，通过外球电子媒介体和超分子功能染料等关键有机光电材料及器件结构的创新设计，实现先进光电材料-界面物理化学-高性能器件的良性互动，最终实现高性能染料敏化太阳电池的突破。

Owing to the insufficient understanding on multi-channel charge transfer related surface chemistries at the atom and molecule level, the rational correlation between photosensitizer structures and photovoltaic parameters can not be attained in dye-sensitized solar cells (DSCs), leading to the present status that the R&D of new materials for DSCs are mainly by trial and error and the device performance is enhanced in a relatively slow fashion. In view of the national key strategic demand on energy, this project will clarify the microscopic mechanisms of self-assembling of dye molecules on the surface of semiconductor nanocrystals and obtain dense, well-ordered self-assembly monolayer, by means of microscopic structural characterization and modulation of dye molecule organizations on the nanocrystal surface in combination with theoretical calculation and simulation of the titania/dye assemblies. Furthermore, we will employ time-resolved spectroscopic and electrical techniques to detail the complicated interfacial charge transfer kinetics, and clarify the intrinsic mechanisms from dye molecules to micro-/nano-structured assemblies and to interfacial charge transfer dynamics as well as device parameters. On the basis of the aforementioned progress, we will rationally design key organic optoelectronic materials such as exotic outer-sphere redox shuttles and dyestuffs and innovate device structures to realize the positive interaction among the advanced optoelectronic materials, interface physical chemistry and high-performance devices, aiming at a new paradigm of high-performance DSCs.