摘要
设计合成新颖高效的有机太阳能电池受体材料是有机太阳能电池的重要研究领域.受体材料在有机太阳能电池器件中是接收电子的部分,因此该类分子必须具备以下特点:较强的电子吸收能力,高的电子亲和能,良好的光稳定性,与给体材料相匹配的HOMO和LUMO能级以确保电子较好地转移,高的电子传输速率.该文设计了以苝为核心作为给体单元,以2-(3-氰基亚甲基)靛酮(INCN)基团为受体单元的A-D-A型非富勒烯有机太阳能小分子受体材料,用量子化学理论、密度泛函理论(Density functional theory,DFT)和含时密度泛函理论(Time-dependent density functional theory,TD-DFT),研究了该分子的光学、电荷转移速率等性质.计算结果表明,A1受体分子由于具有更对称和更长的共轭结构,因此具有更好的光物理性质和更快的电子迁移率.该文为实验筛选新的受体材料提供了新的理论依据.
Design and synthesis of novel and efficient receptor material for organic solar cells is an important research field of organic solar cells.As the receiving electronic part of organic solar cell devices,receptor material possesses the following characteristics,such as strong electron absorption capacity,high electron affinity,good optical stability,HOMO and LUMO energy levels matching the donor material to ensure better electron transfer and high electron transfer rate.In this paper,A-D-A type of non-fullerene organic solar acceptor material was designed,which took perylene as the core as the donor unit and 2-(3-cyanokyl methyl)indione(INCN)as the receptor unit,respectively.The optical properties,charge transfer rate and other properties of the molecule were studied by quantum chemistry theory,density functional theory(DFT)and time-dependent density functional theory(TD-DFT).The results showed that the A1 acceptor has better photophysical properties and faster electron mobility because it has a more symmetrical and longer conjugate structure.This paper provides a new theoretical basis for screening new receptor materials.
作者
秦银彬
郑惠文
汪易慧芝
金宏璋
徐炎
肖思国
闫磊
QIN Yinbin;ZHENG Huiwen;WANG Yihuizhi;JIN Hongzhang;XU Yan;XIAO Siguo;YAN Lei(School of Physics and Optoelectronics,Xiangtan University,Xiangtan 411105,China)
出处
《湘潭大学学报（自然科学版）》
CAS
2022年第5期50-61,共12页
Journal of Xiangtan University(Natural Science Edition)
基金
科技部重点研发子课题(2021YFE0191500)。
