Issue 40, 2018

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

Abstract

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.

Graphical abstract: Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

Supplementary files

Article information

Article type
Paper
Submitted
16 Aug 2018
Accepted
17 Sep 2018
First published
17 Sep 2018

Phys. Chem. Chem. Phys., 2018,20, 25995-26007

Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

E. Titov, A. Humeniuk and R. Mitrić, Phys. Chem. Chem. Phys., 2018, 20, 25995 DOI: 10.1039/C8CP05240A

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