In this work, a series of triphenylamine (TPA)- based dye molecules (A1–A5) for dye-sensitized solar cells (DSSCs) application has been designed and screened. The electron donor contains TPA, thieno[3,2-b]thiophene, as the π-bridge, cyanoacrylic acid as electron acceptor based on donor–π-spacer–acceptor (D-π-A) as reference dye (3a). In order to enhance the tuning, effect of acceptor moieties was investigated at 3a dye. The electron acceptor effect of the substituent on the absorption spectra and photovoltaic (PV) properties has been investigated by the combination of density functional theory (DFT) and time-dependent DFT (TD-DFT) method approaches. Different exchange-correlation (XC) functionals were initially evaluated in order to establish a proper methodology for calculating the excited state energy of the 3a dye. Consequently, TD-ωB97XD method and 6-31G(d) basis set have used the comparison of experimental value. From the calculated results, it was concluded that the A4 (PO₃H₂) and A5 (SO₂H) dyes are strongly grouped for more red-shift and electrons injected into semiconductor the conduction band edge of TiO₂ was successful. It is expected that our research will pave a new method to design efficient organic D-π-A dye sensitizers in DSSCs.

在这项工作中，已经设计和筛选了一系列用于染料敏化太阳能电池（DSSC）的基于三苯胺（TPA）的染料分子（A1-A5）。电子给体包含TPA，即噻吩并[3,2-b]噻吩作为π桥，氰基丙烯酸作为电子受体，基于给体-π-间隔-受体（D-π-A）作为参考染料（3a）。为了增强调节，研究了3a染料的受体部分的作用。结合密度泛函理论（DFT）和时变DFT（TD-DFT）方法，研究了取代基对吸收光谱和光伏（PV）性能的电子受体效应。最初对不同的交换相关（XC）功能进行了评估，以便建立一种适当的方法来计算3a染料的激发态能。所以，TD-ωB97XD方法和6-31G（d）基组使用了实验值的比较。从计算结果可以得出结论，A4（PO₃ H ₂）和A5（SO ₂ H）染料被强烈分组以产生更多的红移，并且电子注入半导体后TiO ₂的导带边缘成功。预期我们的研究将为设计DSSC中高效的有机D-π-A染料敏化剂铺平道路。