共吸附剂结构对染料敏化太阳电池性能影响的研究

项目名称： 共吸附剂结构对染料敏化太阳电池性能影响的研究

项目编号： No.21203226

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： 许炜

作者单位： 中国科学院宁波材料技术与工程研究所

项目金额： 27万元

中文摘要： 有机共吸附剂能使染料敏化太阳电池中半导体薄膜的能带产生负移，提高电池的开路电压；能有效的钝化半导体和电解液之间的界面，抑制暗电流的产生。但目前文献未对共吸附剂的结构及其性能之间的关系进行深入研究，限制了共吸附剂的选择和染料敏化太阳电池性能进一步的提高。本项目采用理论模拟和实验相结合的技术，通过模拟共吸附剂的电子分布特性，对以直链、支链烷烃作为主链，以羧基、膦酸基等作为吸附基团的有机共吸附剂进行研究，重点探讨共吸附剂结构对半导体薄膜能带的影响关系，以及共吸附剂在TiO2膜表面共吸附之后的吸附形态和与染料/TiO2之间的相互作用。项目完成将揭示上述不同类型共吸附剂对染料敏化太阳电池开路电压和短路电流等性能的影响，为共吸附剂的选择提供依据。

中文关键词： 染料敏化太阳电池；共吸附剂；硫属化合物；光电转换效率；量化计算

英文摘要： Coadsorbents can shift the conduction band edge to negative potentials, which will improve the photovoltage of solar cells. They can also passivate the surface between semiconductor and electrolyte, which will decrease the dark current of solar cells. To the best of our knowledge, there is no detailed research on the relationship between the structure and the properties of coadsorbants, which limited choosing coadsorbent to improve the performacne of the dye-sensitized solar cells. In this research proposal, the combination of computational investigation and experiment will be used. The electron density of coadsorbent molecular with straight or branched alkane as main chain, carboxyl or phosphonic acid as anchoring group will be shown, to investigate the effect of coadsorbents structure on the band edge of the semiconductor film. The adsorption behavior of coadsorbent at the surface of TiO2 film will be studied, as well as the interaction between coadsorbent and dye/TiO2. Finally, the effect of the different type of coadsorbent on the photovoltaic performance of dye-sensitized solar cells will be revealed, which will provide theoretical evidence for choosing the coadsorbent to improve the performance of solar cells.

英文关键词： dye-sensitized solar cells；coadsorbents；chalcogenides；photovoltaic conversion efficiency；computational simulation