Fast and accurate determination of the singlet-triplet gap in donor-acceptor and multiresonance TADF molecules by using hole-hole Tamm-Dancoff approximated density functional theory

• Main Authors: Woon, Kai Lin, Nikishau, Pavel A., Sini, Gjergji
• Format: Article
• Published: WILEY-V C H VERLAG GMBH 2022
• Subjects: QC Physics
• Online Access: http://eprints.um.edu.my/41714/
• Institution: Universiti Malaya

One of the requirements to design efficient emitters based on the multiresonance (MR)- or donor-acceptor (D-A) thermally activated delayed fluorescence (TADF) materials is a relatively small energy gap between the lowest singlet and triplet excited states (Delta E-ST). High-level ab initio calculati...