取代基对IDICR系列分子激发态性质的影响  

Effect of substituents on the excited-state properties of IDICR series molecules

作　　者：陈舒文 昝凤娇 王镛涵 刘国魁 韦瑶瑶 李云志 周广丽 冷霞 夏其英 CHEN Shu-Wen;ZAN Feng-Jiao;WANG Yong-Han;LIU Guo-Kui;WEI Yao-Yao;LI Yun-Zhi;ZHOU Guang-Li;LENG Xia;XIA Qi-Ying(School of Chemistry and Chemical Engineering,Linyi University,Linyi 276000,China)

机构地区：[1]临沂大学化学化工学院,临沂276000

出　　处：《原子与分子物理学报》2025年第4期15-19,共5页Journal of Atomic and Molecular Physics

基　　金：临沂大学2023年度大学生创新训练项目(X202310452481)。

摘　　要：有机太阳能电池中受体材料的研究是当今热门研究方向之一,其中非富勒烯受体材料因具有良好的平面性以及较强的分子内电荷转移效应,在近年来受到了更为广泛的关注.IDICR系列分子为一种新型的非富勒烯受体,通过改变它的分子结构可以达到使其具有更高效能的目的,本文构建IDICR、IDIC1和eh-IDTBR分子,用密度泛函理论(DFT)和含时密度泛函理论(TDDFT)方法计算了三种分子的基态和激发态性质,发现取代基改变会引起附近原子间键长发生变化,最低激发态的能量值以及激发态主要发生的跃迁类型也发生了改变,并且随着溶剂的极性增大,分子的最高吸收峰会发生红移.Nowadays,the researches on acceptor materials in organic solar cells are very hot,among which non-fullerene acceptor materials have received more attention in recent years because of their good planarity and strong intramolecular charge transfer effect.The IDICR series of molecules are a new type of non-fullerene receptors,which can be made more efficient by changing its molecular structure.In this paper,we constructed IDICR,IDIC1 and eh-IDTBR molecules,and calculated the ground-and excited-state properties of the three molecules within DFT and TDDFT methods.We found that the substituent causes a change in the bond length between nearby atoms,the energy value of the lowest excited state and the type of leap that occurs mainly in the excited state are also changed.The highest absorption peaks of the molecules are red-shifted as the polarity of the solvents increased.

关 键 词：有机太阳能电池 激发态 非富勒烯受体 

分 类 号：O56[理学—原子与分子物理]