Exciton localization in excited-state dynamics of a tetracene trimer: A surface hopping LC-TDDFTB study
Please always quote using this URN: urn:nbn:de:bvb:20-opus-198680
- 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 tightExcitons 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.…
Author: | Evgenii TitovORCiD, Alexander Humeniuk, Roland MitricORCiD |
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URN: | urn:nbn:de:bvb:20-opus-198680 |
Document Type: | Preprint |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Physikalische und Theoretische Chemie |
Language: | English |
Parent Title (English): | Physical Chemistry Chemical Physics |
Year of Completion: | 2018 |
Source: | Physical Chemistry Chemical Physics, 2018,20, 25995-26007. https://doi.org/10.1039/C8CP05240A |
URL: | https://doi.org/10.1039/C8CP05240A |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 541 Physikalische Chemie |
Tag: | Exciton dynamics |
Release Date: | 2020/01/28 |
EU-Project number / Contract (GA) number: | 646737 |
OpenAIRE: | OpenAIRE |
Note: | Accepted Manuscript |
Licence (German): | Deutsches Urheberrecht |