Kwon Dong Yuel, Lee Gun Hyung, Kim Young Sik
J Nanosci Nanotechnol. 2015 Mar;15(3):2473-7. doi: 10.1166/jnn.2015.10236.
Three novel dye sensitizers that were based on asymmetric double D-π-A chains with phenoxazine (POZ) and diphenylamine (DPA) as electron donors and cyanoacetic acid (CA) and 2-(1,1- dicyanomethylene) rhodanine (RD) as electron acceptors (DCPR, DRPC, DRPR) were designed, theoretically investigated, and compared with the reference dye based on asymmetric double D-π-A chains (DCPC). Using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations, we gained insight into the factors responsible for the photovoltaic properties of the dye sensitizers. Due to the different HOMO levels of each donor and the different LUMO levels of each acceptor, the absorption spectrum of each dye showed different shapes. Among the dyes, DRPR showed a broader and more bathochromically shifted absorption band than the other dies. It also showed a higher molar extinction coefficient than that of the reference dye (DCPC). This work suggests optimizing the chain of electron donors and acceptors in dye sensitizers based on asymmetric double D-π-A chains would produce good photovoltaic properties for dye-sensitized solar cells (DSSCs).
设计了三种新型染料敏化剂，它们基于具有吩恶嗪（POZ）和二苯胺（DPA）作为电子供体以及氰基乙酸（CA）和2-（1,1-二氰基亚甲基）罗丹宁（RD）作为电子受体的不对称双D-π-A链（DCPR、DRPC、DRPR），进行了理论研究，并与基于不对称双D-π-A链的参考染料（DCPC）进行了比较。使用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）计算，我们深入了解了影响染料敏化剂光伏性能的因素。由于每个供体的最高占据分子轨道（HOMO）能级不同以及每个受体的最低未占据分子轨道（LUMO）能级不同，每种染料敏化剂的吸收光谱呈现出不同的形状。在这些染料中，DRPR的吸收带比其他染料更宽且红移更大。它还显示出比参考染料（DCPC）更高的摩尔消光系数。这项工作表明，基于不对称双D-π-A链优化染料敏化剂中电子供体和受体的链结构，将为染料敏化太阳能电池（DSSC）产生良好的光伏性能。
