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Probing disorder in 2CzPN using core and valence states

Fernando, Nathalie K; Stella, Martina; Dawson, William; Nakajima, Takahito; Genovese, Luigi; Regoutz, Anna; Ratcliff, Laura E; (2022) Probing disorder in 2CzPN using core and valence states. Physical Chemistry Chemical Physics 10.1039/d2cp02638d. Green open access

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Abstract

Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emitters is an active area of research. However, when used in devices, they are typically in the form of disordered thin films, where both the external molecular environment and thermally-induced internal variations in parameters such as the torsion angle can strongly influence their electronic structure. In this work, we use density functional theory and X-ray photoelectron spectroscopy to investigate the impact of disorder on both core and valence states in the TADF emitter 2CzPN (1,2-bis(carbazol-9-yl)-4,5-dicyanobenzene). By simulating gas phase molecules displaying varying levels of disorder, we assess the relative sensitivity of the different states to factors such as varying torsion angle. The theoretical results for both core and valence states show good agreement with experiment, thereby also highlighting the advantages of our approach for interpreting experimental spectra of large aromatic molecules, which are too complex to interpret based solely on experimental data.

Type: Article
Title: Probing disorder in 2CzPN using core and valence states
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/d2cp02638d
Publisher version: https://doi.org/10.1039/D2CP02638D
Language: English
Additional information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Keywords: physics.chem-ph, physics.chem-ph
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10156437
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