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Lookup NU author(s): Shawana Ahmad, Dr Julien EngORCiD, Professor Thomas Penfold
This is the authors' accepted manuscript of an article that has been published in its final definitive form by Royal Society of Chemistry, 2022.
For re-use rights please refer to the publisher's terms and conditions.
Designing luminescent organic materials exhibiting narrowband emission is crucial for achieving high resolution and energy efficient organic light emitting diodes (OLEDs), but remains a significant challenge. Herein we establish the key factors determining the emission full-width at half-maximum (FWHM) of 27 organic functional molecules exhibiting emitting states of different characteristics, including π-π*, charge transfer and multiple-resonance. We demonstrate that the emission FWHM can be interpreted within the displaced harmonic oscillator model (DHO), meaning that predictions can be made using ground state frequency and excited state gradient calculations only. This eliminates the need for time consuming calculations of excited state geometries and Hessians. The DHO model not only makes it possible to predict emission FWHM, but also informs on the normal modes responsible for emission band broadening. In addition, quantum chemistry and rate calculations of three multiple-resonance type thermally activated delayed fluorescence (TADF) emitters demonstrates how the importance of direct intersystem crossing (ISC) can be increased when sulphur is used within the B-N framework. Overall, this work offers new perspectives for incorporating considerations of emission FWHM into rational molecular design and high-throughput screening procedures aiming to develop high efficiency luminescent organic materials.
Author(s): Ahmad S, Eng J, Penfold TJ
Publication type: Article
Publication status: Published
Journal: Journal of Materials Chemistry C
Year: 2022
Volume: 10
Issue: 12
Pages: 4785-4794
Print publication date: 28/03/2022
Online publication date: 07/01/2022
Acceptance date: 07/01/2022
Date deposited: 07/01/2022
ISSN (print): 2050-7526
ISSN (electronic): 2050-7534
Publisher: Royal Society of Chemistry
URL: https://doi.org/10.1039/D1TC04748E
DOI: 10.1039/D1TC04748E
ePrints DOI: 10.57711/xmky-pf32
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