Rigid fused π-spacers in D–π–A type molecules for dye-sensitized solar cells: a computational investigation,Journal of Materials Chemistry C

当前位置： X-MOL 学术 › J. Mater. Chem. C › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Rigid fused π-spacers in D–π–A type molecules for dye-sensitized solar cells: a computational investigation
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2017-09-25 00:00:00 , DOI: 10.1039/c7tc03112b
Ping Li _{1,

2,

3,

4,

5} , Zhixiang Wang _{1,

2,

3,

4,

5} , Chongping Song _{1,

2,

3,

4,

5} , Houyu Zhang _{1,

2,

3,

4,

5}

Affiliation

A class of D–π–A dyes with rigid fused π-bridges comprising electron rich and deficient segments has been investigated by means of quantum chemical calculations. To gain a better understanding of the effects of these rigid spacers on the photophysical properties and the cell performances, the geometries, electronic structures, and absorption spectra of the dyes and dye–TiO₂ complexes, and the relevant physical parameters in relation to the short-circuit photocurrent density and the open-circuit photovoltage are analyzed in detail to establish structure–property relationships. The calculated results indicate that the π-bridges containing both the electron-deficient moiety and electron-rich moiety could improve light-absorbing capacities, modulate the levels of frontier orbitals, facilitate intramolecular electron delocalization by decreasing the aromaticity of the π-system and destroying the coherence in possible multiple electron transfer pathways, and enhance charge injection at the dye/TiO₂ interface. Such combination of molecular components with different electronic characters provides an effective approach to design novel π-bridges and shed light on the development of high-performance dyes.

中文翻译：

用于染料敏化太阳能电池的D–π–A型分子中的刚性稠合π间隔子：计算研究

一类具有刚性稠合π桥的D-π-A染料，包括富电子和不足电子链段，已通过量子化学计算进行了研究。为了更好地了解这些刚性间隔基对光物理性质和细胞性能，几何形状，电子结构以及染料和染料–TiO _2的吸收光谱的影响配合物，并详细分析与短路光电流密度和开路光电压有关的物理参数，以建立结构与性质的关系。计算结果表明，同时包含缺电子部分和富电子部分的π桥可以提高光吸收能力，调节前沿轨道的水平，通过降低π系统的芳香性并破坏分子而促进分子内电子离域化。在可能的多个电子传输路径中的相干性，并增强在染料/ TiO ₂处的电荷注入界面。具有不同电子特性的分子成分的这种结合为设计新颖的π桥提供了一种有效的方法，并为高性能染料的发展提供了启示。

更新日期：2017-11-16

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11