Influence of para-orientating Methoxyl Units on the Electronic Structures and Light Absorption Properties of the Triphenylamine-based dyes by DFT Study

Bulletin of the Korean chemical society

Luoxin Wang¹  Guijie Liang¹  Xiaolin Shen¹  Mu Yao¹  Jie Xu¹  Weilin Xu¹ 

关键词: Dye-sensitized solar cells;    Density functional theory;    Electronic structure;    Absorption spectra;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The geometries, electronic structures and absorption spectra of the two organic triphenylamine-based dyes TASt- CA and TA-DM-CA, containing identical electron donors and acceptors but the different conjugated bridges, were studied by density functional theory (DFT) at the B3LYP and PBE1PBE levels, respectively. The influence of para-orientating methoxyl units on the electronic structures and light absorption properties of the dyes and the consequent photovoltaic performance of the dye-sensitized solar cells (DSSCs) were investigated in detail. The results indicate that the introduction of the para-orientating methoxyl units into the conjugated bridge induces the increased absorption wavelength as well as the more negative EHOMO corresponding to the bigger driving force ( − EHOMO) for dye reduction, which together improve the photovoltaic performance of TA-DM-CA, although there is a decline of the open circuit voltage caused by the more negative ELUMO.

【 授权许可】

Unknown