Dynamics of vibrationally coupled intersystem crossing in state-of-the-art organic optoelectronic materials.

ABSTRACT: This work investigates intersystem crossing (ISC) induced by spin-orbit coupling (SOC) in state-of-the-art non-fullerene acceptors (NFAs). A quantum chemistry study analyzed SOC in 10 NFAs using the optimized geometry of the ground state (OGGS), revealing the importance of excited-state character (local or charge transfer) in determining SOC. However, ISC rates calculated with Marcus formalism were significantly lower than experimental values, showing that the three-state model (S₁, T₁, and T₂) is insufficient. A simplified method to calculate coupled probabilities was proposed, leveraging a quantum walk on a one-dimensional graph. This approach aligned ISC rates with experimental data and explained Y6's higher triplet state efficiency compared to ITIC-like

SUBMITTER: Souza JPA 

PROVIDER: S-EPMC11920221 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature