Ultrafast Dynamics of Diketopyrrolopyrrole Dimers.

ABSTRACT: Diketopyrrolopyrroles (DPPs) have attracted attention for their potential applications in organic photovoltaics due to their tunable optical properties and charge-carrier mobilities. In this study, we investigate the excited-state dynamics of a DPP dimer using time-dependent density functional theory (TDDFT) and nonadiabatic molecular dynamics simulations. Our results reveal a near-barrierless hydrogen migration state intersection that facilitates ultrafast internal conversion with a lifetime of about 400 fs, leading to fluorescence quenching. Electronic density analysis along the relaxation pathway confirms a hydrogen atom transfer mechanism. These findings highlight the critical role of state intersections in the photophysical properties of DPP dimers, providing new insights for the desi

SUBMITTER: Al-Jaaidi A 

PROVIDER: S-EPMC11645985 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature