Development of Non-covalent Assemblies of Phthalocyanines for High Efficiency Photovoltaics

这项研究涉及近红外吸收材料的开发，旨在构建高效染料敏化太阳能电池，有望开辟下一代光伏产业。研究重点放在用于近红外染料的酞菁组装体上，目的是提高对波长更长的光子的吸收能力和更高的光电转换效率。密度泛函理论计算为分子设计创造近红外吸收材料提供了新的标准，即，对酞菁染料分子间非共价相互作用的结构控制。

This study concerns development of near IR-absorbing materials, directed to the construction of high efficiency dye-sensitized solar cells, which is expected to open up next generation photovoltaics. The research focus is placed on phthalocyanine assemblies being used as near IR dyes with the aim to improve the photon absorption capability to longer wavelengths and higher light-to-electricity conversion efficiency. Density functional theory calculations give new criteria for molecular designs to create near IR-absorbing materials, i.e., structural control of intermolecular non-covalent interaction of phthalocyanine dyes.