TDDFT versus GW/BSE Methods for Prediction of Light Absorption and Emission in a TADF Emitter.

ABSTRACT: Design concepts for organic light emitting diode (OLED) emitters, which exhibit thermally activated delayed fluorescence (TADF) and thereby achieve quantum yields exceeding 25%, depend on singlet-triplet splitting energies of order kT to allow reverse intersystem crossing at ambient temperatures. Simulation methods for these systems must be able to treat relatively large organic molecules, as well as predict their excited state energies, transition energies, singlet-triplet splittings, and absorption and emission cross sections with reasonable accuracy, in order to prove useful in the design process. Here we compare predictions of TDDFT with M06-2X and ωB97X-D exchange-correlation functionals and a G_oW_o@HF/BSE method for these quanti

SUBMITTER: Chaudhuri D 

PROVIDER: S-EPMC9806837 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature