Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation

Impact of Charge-Resonance Excitations on CT-Mediated J-Type Aggregation in Singlet and Triplet Exciton States of Perylene Di-Imide Aggregates: A TDDFT Investigation

The modulation of intermolecular interactions upon aggregation induces changes in excited state properties of organic molecules that can be detrimental for some optoelectronic applications but can be exploited for others. The time-dependent density functional theory (TDDFT) is a cost-effective appro...

Full description

Bibliographic Details
Main Authors: Yasi Dai, Maria Zubiria-Ulacia, David Casanova, Fabrizia Negri
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Computation
Subjects:
molecular aggregates
singlet excitons
triplet excitons
TDDFT
charge-transfer states
charge-resonance states
Online Access:https://www.mdpi.com/2079-3197/10/2/18

Similar Items

Similar Items