Dye⋯TiO2 Interfacial Structure of Working Electrodes in Dye-Sensitized Solar Cells

The transparent and low-cost nature of dye-sensitised solar cells (DSCs) affords them nicheprospects for electricity-generating windows in buildings for energy-sustainable future cities.Despite their vast industrial potential, innovation is being held up by a lack of suitable dyes. Betterdyes can only be realised if we can better understand how the dye...TiO2 interface of a workingelectrode in a DSC functions at the molecular level. To this end, we propose to study thisinterfacial structure (dye adsorption modes, interdye separation and dye/TiO2 tilt angles) of threehigh-performance DSC dyes on TiO2 surfaces in solar cell conditions, and relate this structure tothe photovoltaic properties of the associated device. The structure-function relationshipsestablished will act as molecular design rules to guide the molecular engineering of new dyes thatoffer superior DSC performance.

染料敏化太阳能电池（dye-sensitised solar cells, DSCs）兼具透明性与低成本特性，为其在面向未来能源可持续城市的建筑发电玻璃窗领域带来了独特的应用前景。尽管该类电池具备巨大的工业应用潜力，但其研发创新却因缺乏适配性染料而停滞不前。唯有深入解析染料敏化太阳能电池工作电极中染料与二氧化钛（TiO₂）界面的分子级作用机制，方能开发出性能更优异的染料。为此，我们拟在太阳能电池实际工作工况下，研究三款高性能染料敏化太阳能电池染料在二氧化钛表面的界面结构（包括染料吸附模式、染料间间距以及染料与二氧化钛的倾斜角度），并将该界面结构与对应器件的光伏性能建立关联。所构建的构效关系将作为分子设计准则，指导可实现更优染料敏化太阳能电池性能的新型染料分子工程开发。