Issue 38, 2022

Probing disorder in 2CzPN using core and valence states

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.

Graphical abstract: Probing disorder in 2CzPN using core and valence states

Supplementary files

Article information

Article type
Paper
Submitted
10 6 2022
Accepted
14 9 2022
First published
14 9 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 23329-23339

Probing disorder in 2CzPN using core and valence states

N. K. Fernando, M. Stella, W. Dawson, T. Nakajima, L. Genovese, A. Regoutz and L. E. Ratcliff, Phys. Chem. Chem. Phys., 2022, 24, 23329 DOI: 10.1039/D2CP02638D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements