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A quantum dynamics study of the hyperfluorescence mechanism

Lookup NU author(s): Dr Yvelin Giret, Dr Julien EngORCiD, Dr Thomas PopeORCiD, Professor Thomas Penfold



This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).


Triplet state harvesting using thermally-activated delayed fluorescence (TADF) combined with effi- cient Förster resonant energy transfer (FRET) to a narrow fluorescent emitter is seen as a promis- ing approach to achieve high efficiency and colour-purity in organic light-emitting diodes (OLEDs). In this work, we perform quantum chemistry and quantum dynamics simulations to model the so- called Hyperfluorescence (HF) process between a carbene-metal-amide (CMA) molecule with a Au bridging metal (Au-Cz) and a narrow blue fluorescent emitter, 2,5,8,11-tetra-tert-butylperylene (TBPe). Our quantum dynamics simulations illustrate a FRET rate of ∼1010 s−1 indicating that it occurs on the picosecond timescale comparable with the ISC crossing rate of Au-Cz. This high FRET rate, which is most strongly dependent on the energy difference between the S1 states of the donor and acceptor molecules, is advantageous for devices as it encourages rapid triplet harvesting. In addition, the comparable FRET and intersystem crossing (ISC) rates, in contrast to most organic only systems, would facilitate studying this mechanism using photoexcitation. Be- sides the FRET rate, Förster radii are also estimated from the quantum dynamics simulations for different energy differences between the donor and acceptor molecules and are in quan- titative agreement with the experimental estimations for different systems, showing that quan- tum nuclear dynamics simulation could be an important tool for enhancing our understanding of hyperfluorescence-based emitters.

Publication metadata

Author(s): Giret Y, Eng J, Pope T, Penfold TJ

Publication type: Article

Publication status: Published

Journal: Journal of Materials Chemistry C

Year: 2021

Volume: 9

Issue: 4

Pages: 1362-1369

Online publication date: 21/12/2020

Acceptance date: 21/12/2020

Date deposited: 26/01/2023

ISSN (print): 2050-7526

ISSN (electronic): 2050-7534

Publisher: Royal Society of Chemistry


DOI: 10.1039/D0TC04225K


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