College of Science, Northeast Forestry University, Harbin, 150040, Heilongjiang, China.
Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130012, China.
Sci Rep. 2018 Jul 4;8(1):10089. doi: 10.1038/s41598-018-28429-3.
Two series of novel dyes were designed based on the multipolar structures of the red dye D35 and blue dye DB, by introducing the furan (F), benzene ring (B) and benzo[c]thiophene (BT) groups into the conjugated bridge of D35 in proper order and adjusting the position of diketopyrrolopyrrole(DPP) unit and the incorporation of fluorine in the conjugated bridge of DB, respectively. We performed the quantum chemistry calculation to investigate the ground state and excited properties in a direct correlation with the spectra properties and abilities of losing or accepting electron for the original and designed molecules. Furthermore, the absorption spectra characteristics in consideration of the aggregation of dyes on the TiO layer and intermolecular charge transfer rate of the dimers were calculated. The obtained results indicate that the larger intermolecular charge transfer rate leads to the poor photoelectrical properties of the dyes, and the designed dyes D35-3 and DB-2 would exhibit the best photoelectrical properties among the investigated dyes due to their lower energy gaps, widened absorption spectra and prominent charge transfer properties.
基于红色染料 D35 和蓝色染料 DB 的多极结构，我们设计了两个系列的新型染料，通过在 D35 的共轭桥中适当位置引入呋喃（F）、苯环（B）和苯并[c]噻吩（BT）基团，以及调整 DPP 单元的位置和在 DB 的共轭桥中引入氟原子。我们进行了量子化学计算，以研究与光谱性质和得失电子能力直接相关的基态和激发态性质。此外，我们还考虑了染料在 TiO 层上的聚集和二聚体之间的分子间电荷转移速率，对吸收光谱特性进行了计算。结果表明，较大的分子间电荷转移速率导致染料的光电性能较差，而设计的染料 D35-3 和 DB-2 由于具有较低的能隙、较宽的吸收光谱和显著的电荷转移特性，将在研究的染料中表现出最佳的光电性能。
