| Cite this article as: 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. Effect of substituents on the excited-state properties of IDICR series molecules [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 041003 (in Chinese) |
| Effect of substituents on the excited-state properties of IDICR series molecules |
| Hits 325 Download times 465 Received:November 10, 2023 Revised:November 28, 2023 |
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| DOI
10.19855/j.1000-0364.2025.041003 |
| Key Words
Organic solar cell Excited state Non-fullerene acceptor |
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| Abstract
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| 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. |
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