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A screening of properties and application based on dimerized fused-ring non-fullerene acceptors: influence of CC, C–C, spiro-C linkers
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2021-08-23 , DOI: 10.1039/d1tc03300j Ming-Yue Sui 1 , Song Xiao 1 , Fei Wang 2 , Guang-Yan Sun 1, 3
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2021-08-23 , DOI: 10.1039/d1tc03300j Ming-Yue Sui 1 , Song Xiao 1 , Fei Wang 2 , Guang-Yan Sun 1, 3
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Material application functions, such as film morphology and environmental friendliness, have proved to be crucial for the power conversion efficiencies (PCEs) of organic photovoltaics (OPVs), thus attracting greater attention. Therefore, it is necessary to extend the relationship between structure and property to structure and applicability. In the present study, we employ a series of dimerized fluorene molecules with different linkers (C![[double bond, length as m-dash]](https://www.rsc.org/images/entities/char_e001.gif)
C, C–C, spiro-C) to explore the relatedness of chemical bond → material functionality → applicability through DFT/TD-DFT and MD methods. The results showed that bridge valence bond type determines the specific function, such as orbital degeneracy and singlet fission, while the twist angle between fused-ring fragments determine the material functionality, film morphology and solvent selectivity (environmental friendliness). Moreover, based on the regular effects of the above parameters, specific properties and application functions could be obtained through targeted molecular designs. This insight and discovery are expected to bring inspiration for material application designs and the development of other related materials.
中文翻译：
基于二聚稠环非富勒烯受体的特性和应用筛选：CC、C-C、螺-C 接头的影响
材料应用功能，如薄膜形态和环境友好性，已被证明对有机光伏 (OPV) 的功率转换效率 (PCE) 至关重要，因此引起了更多关注。因此，有必要将结构与性质的关系扩展到结构与适用性上。在本研究中，我们采用了一系列具有不同接头（CC、C–C、螺-C) 通过 DFT/TD-DFT 和 MD 方法探索化学键 → 材料功能 → 适用性的相关性。结果表明，桥价键类型决定了特定的功能，如轨道简并和单线态裂变，而稠环碎片之间的扭曲角决定了材料功能、薄膜形态和溶剂选择性（环境友好性）。此外，基于上述参数的规律作用，可以通过有针对性的分子设计获得特定的性质和应用功能。这种洞察力和发现有望为材料应用设计和其他相关材料的开发带来灵感。
更新日期：2021-09-07
C, C–C, spiro-C) to explore the relatedness of chemical bond → material functionality → applicability through DFT/TD-DFT and MD methods. The results showed that bridge valence bond type determines the specific function, such as orbital degeneracy and singlet fission, while the twist angle between fused-ring fragments determine the material functionality, film morphology and solvent selectivity (environmental friendliness). Moreover, based on the regular effects of the above parameters, specific properties and application functions could be obtained through targeted molecular designs. This insight and discovery are expected to bring inspiration for material application designs and the development of other related materials.
中文翻译：
基于二聚稠环非富勒烯受体的特性和应用筛选：CC、C-C、螺-C 接头的影响
材料应用功能，如薄膜形态和环境友好性，已被证明对有机光伏 (OPV) 的功率转换效率 (PCE) 至关重要，因此引起了更多关注。因此，有必要将结构与性质的关系扩展到结构与适用性上。在本研究中，我们采用了一系列具有不同接头（C
C、C–C、螺-C) 通过 DFT/TD-DFT 和 MD 方法探索化学键 → 材料功能 → 适用性的相关性。结果表明，桥价键类型决定了特定的功能，如轨道简并和单线态裂变，而稠环碎片之间的扭曲角决定了材料功能、薄膜形态和溶剂选择性（环境友好性）。此外，基于上述参数的规律作用，可以通过有针对性的分子设计获得特定的性质和应用功能。这种洞察力和发现有望为材料应用设计和其他相关材料的开发带来灵感。
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