Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study.
Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study.
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DOI：
10.1039/c8cp05240a
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发表时间：
2018-10
期刊：
影响因子：
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通讯作者：
E. Titov;A. Humeniuk;R. Mitrić
中科院分区：
文献类型：
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作者：
E. Titov;A. Humeniuk;R. Mitrić
发色团分子聚集体中的激子是光合作用或有机光伏器件功能等重要过程的关键参与者。因此，激子动力学的探索至关重要。在这里，我们报告了最近合成的并四苯三聚体的激发态动力学过程中的激子局域化[Liu et al., Org.快报，2017，19，580]。我们采用表面跳跃方法来研究非绝热分子动力学，并结合长程校正的时间依赖性密度功能紧密结合（LC-TDDFTB）方法[Humeniuk 和 Mitrić，Comput。物理。通讯，2017，221，174]。利用一组基于跃迁密度矩阵的描述符，我们对激子动力学进行了全面分析。获得的结果揭示了在激发态动力学过程中，超快激子定位于三聚体的单个并四苯单元，以及单元之间的激子转移。
Excitons in the molecular aggregates of chromophores are key participants in important processes such as photosynthesis or the functioning of organic photovoltaic devices. Therefore, the exploration of exciton dynamics is crucial. Here we report on exciton localization during excited-state dynamics of the recently synthesized tetracene trimer [Liu et al., Org. Lett., 2017, 19, 580]. We employ the surface hopping approach to nonadiabatic molecular dynamics in conjunction with the long-range corrected time-dependent density functional tight binding (LC-TDDFTB) method [Humeniuk and Mitrić, Comput. Phys. Commun., 2017, 221, 174]. Utilizing a set of descriptors based on the transition density matrix, we perform comprehensive analysis of exciton dynamics. The obtained results reveal an ultrafast exciton localization to a single tetracene unit of the trimer during excited-state dynamics, along with exciton transfer between units.