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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View
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Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View

机译：硅烷桥联苯和二苯乙烯（SBS）系统中的光诱导超快分子内激发态能量转移：非绝热动力学观点

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摘要

The photoinduced intramolecular excited-state energy-transfer (EET) process in conjugated polymers has received a great deal of research interest because of its important role in the light harvesting and energy transport of organic photovoltaic materials in photoelectric devices. In this work, the silylene-bridged biphenyl and stilbene (SBS) system was chosen as a simplified model system to obtain physical insight into the photoinduced intramolecular energy transfer between the different building units of the SBS copolymer. In the SBS system, the vinylbiphenyl and vinylstilbene moieties serve as the donor (D) unit and the acceptor (A) unit, respectively. The ultrafast excited-state dynamics of the SBS system was investigated from the point of view of nonadiabatic dynamics with the surface-hopping method at the TDDFT level. The first two excited states (S-1 and S-2) are characterized by local excitations at the acceptor (vinylstilbene) and donor (vinylbiphenyl) units, respectively. Ultrafast S-2-S-1 decay is responsible for the intramolecular D-A excitonic energy transfer. The geometric distortion of the D moiety play an essential role in this EET process, whereas the A moiety remains unchanged during the nonadiabatic dynamics simulation. The present work provides a direct dynamical approach to understand the ultrafast intramolecular energy-transfer dynamics in SBS copolymers and other similar organic photovoltaic copolymers.
机译：共轭聚合物中的光诱导分子内激发态能量转移（EET）过程已引起了广泛的研究兴趣，因为它在光电器件中有机光伏材料的光收集和能量传输中起着重要作用。在这项工作中，选择了亚甲硅烷基桥联苯和苯乙烯（SBS）系统作为简化模型系统，以深入了解SBS共聚物不同结构单元之间光诱导的分子内能量转移。在SBS系统中，乙烯基联苯基和乙烯基二苯乙烯部分分别用作供体（D）单元和受体（A）单元。从非绝热动力学的观点出发，采用TDDFT水平的表面跳跃方法研究了SBS系统的超快激发态动力学。前两个激发态（S-1和S-2）的特征分别是受体（乙烯基二苯乙烯）和供体（乙烯基联苯）单元的局部激发。超快S-2-S-1衰减是分子内D-A激子能量转移的原因。 D部分的几何畸变在该EET过程中起着至关重要的作用，而A部分在非绝热动力学模拟中保持不变。本工作提供了一种直接的动力学方法，以了解SBS共聚物和其他类似有机光伏共聚物中的超快分子内能量转移动力学。

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