期刊
THIN SOLID FILMS
卷 560, 期 -, 页码 86-93出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.tsf.2013.08.112
关键词
Ru(II) dyes; Density functional calculations; UV/vis spectroscopy; Dye adsorption on TiO2
类别
资金
- FP7-ENERGY, ESCORT [261910]
We report the design, synthesis and computational investigation of a class of Ru(II)-dyes based on mixed bipyridine ligands for use in dye-sensitized solar cells. These dyes are designed to preserve the optimal anchoring mode of the prototypical N719 sensitizer by three carboxylic groups, yet allowing for tunable optimization of their electronic and optical properties by selective substitution at one of the 4-4' positions of a single bipyridine ligand with pi-excessive heteroaromatic groups. We used Density Functional Theory/Time Dependent Density Functional Theory calculations to analyze the electronic structure and optical properties of the dye and to investigate the dye adsorption mode on a TiO2 nanoparticle model. Our results show that we are effectively able to introduce three carboxylic anchoring units into the dye and achieve at the same time an enhanced dye light harvesting, demonstrating the design concept. As a drawback of this type of dyes, the synthesis leads to a mixture of dye isomers, which are rather tedious to separate. (C) 2013 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据