第二受体单元对三苯胺类敏化染料性能影响的计算

Computational study of the influence of second receptor unit on the performance of triphenylamine sensitized dyes

为了提高三苯胺类有机染料的性能,在具有D-π-A构型的染料B1的基础上,通过引入不同的第二受体单元A′,设计了6种新的D-A′-π-A型染料。根据计算化学中的密度泛函理论,对染料分子进行构型优化、电荷分布、能级等研究。结果表明,所设计的6种分子都可以保持稳定的空间结构,第二受体单元的引入降低了分子的带隙,拓宽了吸收范围,使最大吸收波长发生了明显红移。与B1(396.6nm)相比,6种染料的红移顺序为B1-PDP(418.4nm)<B1-Qu(452.7nm)<B1-BTZ(469.3nm)<B1-BTD(482.6nm)<B1-DPP(522.0nm)<B1-BOD(530.8nm)。综合分析可知,B1-BOD,B1-BTD,B1-DPP在理论上具有更优的性能。研究可为设计和合成性能良好的染料分子,进一步提升染料敏化太阳能电池的光电转化效率提供理论支持。

In order to enhance the performance of triphenylamine sensitized dyes,six kinds of new D-A′-π-A dyes are designed by introducing the different second receptor unit A′based on the dye B1 with D-π-A construction.Then the geometries optimization,charge distribution and energy level of the dyes are investigated by using density functional theory in the computational chemistry.The results show that all of the six designed dyes have stable structure.Due to the introduction of the second receptor unit,the band gaps are narrowed,and the absorption spectrum is broadened,causing red shit in the new dyes.Comparing with the B1(396.6 nm),the red shits of the six kinds of dyes are B1-PDP(418.4 nm)<B1-Qu(452.7 nm)<B1-BTZ(469.3 nm)<B1-BTD(482.6 nm)<B1-DPP(522.0 nm)<B1-BOD(530.8 nm).The analysis results suggest that B1-BOD,B1-BTD,and B1-DPP might have higher efficiencies than the other dyes.The study can provide theoretical basis for the design and synthesis of good performance of dye molecules,and further enhance dye-sensitised cells photoelectric conversion efficiency.