Chemical Physics Letters, Vol.729, 1-5, 2019
Charge-transfer excitons of metal intercalated pentacene dimers
The precise understanding of the exciton dynamics of technologically relevant organic systems is important for a plethora of applications, including solar energy conversion. Using state-of-the-art quantum chemical calculations based on time dependent density functional theory, we investigate the exciton dynamics of both the pristine and zinc (Zn) intercalated pentacene dimers as a function of the inter-molecular distances. We elucidate that the key difference in the exciton dynamics of pristine (Zn intercalated) pentacene dimers is that in the former (latter) the exciton size increases (decreases) with the increasing inter-molecule distances. Importantly, Zn intercalation causes increasing overlap between the electron and hole states and enhances the generation of low-energy charge-transfer excitons. We believe that our theoretical results are important for the emerging field of organic materials for solar-based applications.