Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation.

ABSTRACT: Thermally activated delayed florescence (TADF) is a mechanism that increases the electroluminescence efficiency in organic light-emitting diodes by harnessing both singlet and triplet excitons. TADF is facilitated by a small energy difference between the first singlet (S1) and triplet (T1) excited states (Δ E(ST)), which is minimized by spatial separation of the donor and acceptor moieties. The resultant charge-transfer (CT) excited states are difficult to model using time-dependent density functional theory (TDDFT) because of the delocalization error present in standard density functional approximations to the exchange-correlation energy. In this work we explore the application of the particle-particle random phase approximation (pp-RPA) for the determination of both S1 and T1 excitation

SUBMITTER: Al-Saadon R 

PROVIDER: S-EPMC6192039 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature