Theoretical study of D–A′–π–A/D–π–A′–π–A triphenylamine and quinoline derivatives as sensitizers for dye-sensitized solar cells
Ying Zhang, Ji Cheng, Deng Wang, Bin Sun, Zhixin Liu, Lei Yan, Xueye Wang, Baomin Xu, Xingzhu Wang
Abstract
) were discussed to investigate the optical and charge-transfer properties of dyes by time-dependent density functional theory (TD-DFT). The calculated results show that all the dyes follow the energy level matching principle and have broadened absorption bands at visible region. Besides, the introduction of alkoxy groups into triarylamine donors and thiophene groups into conjugated bridges can obviously improve the stability and optoelectronic properties of dyes. It is shown that the dye D4, which has had alkoxy groups as well as thiophene groups introduced and possesses a D-π-A'-π-A configuration, has the optimal optoelectronic properties and can be used as an ideal dye sensitizer.