TY  - INPR
A1  - Titov, Evgenii
A1  - Humeniuk, Alexander
A1  - Mitric, Roland
T1  - Exciton localization in excited-state dynamics of a tetracene trimer: A surface hopping LC-TDDFTB study
T2  - Physical Chemistry Chemical Physics
N2  - 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.
KW  - Exciton dynamics
Y1  - 2018
UR  - https://opus.bibliothek.uni-wuerzburg.de/frontdoor/index/index/docId/19868
UR  - https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-198680
UR  - https://doi.org/10.1039/C8CP05240A
N1  - Accepted Manuscript
ER  -