Minimizing non-radiative decay in molecular aggregates through control of excitonic coupling.

ABSTRACT: The widely known "Energy Gap Law" (EGL) predicts a monotonically exponential increase in the non-radiative decay rate (k_nr) as the energy gap narrows, which hinders the development of near-infrared (NIR) emissive molecular materials. Recently, several experiments proposed that the exciton delocalization in molecular aggregates could counteract EGL to facilitate NIR emission. In this work, the nearly exact time-dependent density matrix renormalization group (TD-DMRG) method is developed to evaluate the non-radiative decay rate for exciton-phonon coupled molecular aggregates. Systematical numerical simulations show, by increasing the excitonic coupling, k_nr will first decrease, then reach a minimum, and finally start to increase to follow EGL, which is an overall result

SUBMITTER: Wang Y 

PROVIDER: S-EPMC10439946 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature