π-桥中引入噻吩对D—A型染料敏化剂光电性质的影响

Effect of Introduced Thiophene into the π-bridge on Electrical and Optical Properties of D—A Sensitizers

基于D-π-A型染料ND,在π-桥中引入噻吩基团以增长分子共轭链,设计出ND2T和ND4T两个染料分子。通过密度泛函理论研究噻吩基团引入到染料分子π-桥中对染料本身光电性质的影响。计算结果表明,引入噻吩基团可以缩短染料分子HOMO与LUMO之间的能隙。重要的是,π-桥中引入并噻吩基团形成的ND4T分子表现出最大红移和最强的光谱吸收,这将有利于提高该染料分子运用在染料敏化太阳能电池中的光伏性能。

Two D-π-A type dyes are designed by inserting thiophene into the π-bridge of ND. The influence of introducted thiophene on electrical and optical properties of dyes are investigated using the density functional theory. Calculated results show that the introduction of thiophene leads to a very narrow HOMO-LUMO energy gap. Importantly,ND4T that inserting dithiophene into π-bridge exhibits the most obvious red-shifted and the strongest absorption than ND,which will result in a high photovoltaic performance of dye-sensitized solar cell.