染料敏化太阳能电池电极表面电荷复合抑制的理论研究

Dye-sensitized solar cells (DSCs) have been extensively studied due to their scientific importance and potential applications. However, there are still some unsolved key physical problems related to DSCs, such as the microscopic control of the nanocrystalline electrode surface morphologies, the transfer and recombination mechanism of light induced charge carriers. The surface modification of nanocrystalline electrodes for DSCs is one of the effective methods that can improve light induced electrons injection and suppress charge recombination. At present, research interests in nanocrystalline electrode modification focus on material and structure optimization, yet little is known about the effect of the electrolyte additives, the suppresser, on the electrode surface states and on the DSCs’ performances. In this proposal, the quantum chemistry calculation methods will be carried out to study the key problems about the surface modification of the DSCs electrode and the charge recombination suppressing by the electrolyte additives, including the interaction microstructure of the additives and the electrode surface, the optimal configurations, the electronic energy, the optical absorption spectrum, the charge transfer and recombination, and other basic physical properties under external electric fields, et al. We will explore the possible mechanism of the electrode surface modification and the charge recombination suppressing, which will provide theoretical support for the future experiments. The research results will help to explain the inherent law of interaction between the electrolyte additives and the DSCs electrode surface. The study may give us scientific proofs and ideas of how to prepare DSCs with higher efficiencies and improved performances.

染料敏化太阳能电池(DSCs)具有重要的科学意义和应用前景，但是对DSCs所涉及的关键物理问题，诸如纳米晶电极的微观调控、光生电子的传输和复合抑制等尚未得到很好的解决，其中电极表面的电荷复合是影响电池性能的一个非常重要的因素。然而电荷复合的机制和抑制复合的途径却没有从理论上进行系统阐述。文献表明DSCs电极的表面修饰可以促进光生电子的注入和抑制电子的复合。目前对纳米晶电极修饰多着眼于电极本身的材料和结构优化，而对添加抑制剂如何影响电极状态及DSCs 光电性能缺乏系统研究。本项目针对DSCs纳米晶电极表面电荷复合抑制的关键问题，采用量化计算方法，系统研究抑制剂和DSCs 电极相互作用的微观形貌、电子结构、光吸收谱、电子传输和复合及其在外场作用下的基本物理性质等，探索其电荷复合抑制机制，为抑制表面电荷复合提供理论指导。本项目对从理论上阐明电荷复合机制对电池光电性能影响的内在规律有重要物理意义。

本项目针对染料敏化太阳能电池(DSCs)纳米晶电极表面电荷复合抑制的关键问题，采用量化计算方法，系统研究典型电荷复合抑制剂和 DSCs 电极相互作用的微观形貌、电子结构、光吸收谱、电子传输和复合及其在外场作用下的基本物理性质等，探索其电荷复合抑制机制，为抑制表面电荷复合提供理论指导。本项目从抑制剂基本物性、表面作用模型以及微观复合抑制机制三个层面展开系统的研究，取得了一定的创新性成果，对从理论上阐明电荷复合机制对DSCs电池光电性能影响的内在规律有重要物理意义。有些理论预言已被实验验证，所发文章的观点已被他人引用，得到同行的认可。