低成本结晶性A4T系列非稠合非富勒烯受体光伏性能数据

在强聚集性聚合物纤维网络的基础上，长程有序BHJs的构筑还需制备高性能小分子受体的单晶。当前高性能的非富勒烯受体材料（如ITIC与Y6衍生物）均由大稠环分子构筑，合成路线繁冗、产率低、提纯难度高，价格及其昂贵。同时，由于大稠环骨架具有较高的刚性，人们常用多个长烷基链侧基取代进行分子修饰，以增强其溶解加工的能力，而长烷基链较高的构象自由度却降低了非富勒烯受体分子的结晶性。故设计具有非稠环结构的电子受体是简化合成路线、降低制备成本的有效手段，同时简单的侧基结构也有利于单晶的制备。然而，非稠环受体在设计与合成中面临着一些至关重要的挑战。从分子结构的角度而言，非稠环受体中的共轭单元之间依赖可自由旋转的C-C单键进行连接，这导致非稠环受体往往难以形成稳定的平面共轭结构。而相邻共轭单元之间的过度扭转会降低电子的离域程度，导致分子内电荷传输能力的下降。此外，构象的不稳定性使得非稠环受体难以形成相对固定且有序的聚集态结构，不利于分子间的电荷传输能力的提升。通过在相邻单元中引入大位阻基团，我们发展出一种稳定非稠合电子受体共轭构象的全新方式。本数据集包含基于该系列材料的光伏器件的光电转化效率与外量子效率测试数据，均由专业测试设备获得，数据量100KB。

On the basis of strongly aggregated polymer fiber networks, the construction of long-range ordered bulk heterojunctions (BHJs) still requires the fabrication of single crystals of high-performance small-molecule acceptors. Currently, high-performance non-fullerene acceptor (NFA) materials such as ITIC and Y6 derivatives are all constructed from large fused-ring molecules, featuring cumbersome synthetic routes, low yields, high purification difficulties, and extremely high costs. Meanwhile, owing to the high rigidity of large fused-ring backbones, multiple long alkyl chain side groups are often used for molecular modification to enhance their solubility and processability. However, the high conformational freedom of long alkyl chains reduces the crystallinity of NFA molecules. Therefore, designing electron acceptors with non-fused ring structures is an effective approach to simplify synthetic routes and reduce preparation costs, and the simple side group structure is also conducive to the fabrication of single crystals. However, non-fused ring acceptors face several critical challenges in their design and synthesis. From the perspective of molecular structure, the conjugated units in non-fused ring acceptors are connected via freely rotatable C-C single bonds, which often makes it difficult for non-fused ring acceptors to form stable planar conjugated structures. Excessive torsion between adjacent conjugated units will reduce the degree of electron delocalization, leading to a decline in intramolecular charge transport capability. Furthermore, the conformational instability makes it difficult for non-fused ring acceptors to form relatively fixed and ordered aggregated structures, which is detrimental to the improvement of intermolecular charge transport capability. By introducing bulky groups into adjacent units, we have developed a novel strategy to stabilize the conjugated conformation of non-fused electron acceptors. This dataset contains the photoelectric conversion efficiency (PCE) and external quantum efficiency (EQE) test data of photovoltaic devices based on this series of materials, all obtained using professional testing equipment, with a total data volume of 100 KB.

搜集汇总

背景与挑战

背景概述

该数据集包含低成本结晶性A4T系列非稠合非富勒烯受体光伏性能的测试数据，旨在解决非稠环受体在设计与合成中的挑战，提供光电转化效率与外量子效率的测试结果。数据量为350.77KB，包含11个文件，由浙江大学李寒莹和张少青发布。