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Molecules which exhibit thermally activated delayed fluorescence (TADF) showgreat promise for use in efficient, environmentally-friendly OLEDs, and thusthe design of new TADF emitters is an active area of research. However, whenused in devices, they are typically in the form of disordered thin films, whereboth the external molecular environment and thermally-induced internalvariations in parameters such as the torsion angle can strongly influence theirelectronic structure. In this work, we use density functional theory and X-rayphotoelectron spectroscopy to investigate the impact of disorder on both coreand valence states in the TADF emitter 2CzPN. By simulating gas phase moleculesdisplaying varying levels of disorder, we assess the relative sensitivity ofthe different states to factors such as varying torsion angle. The theoreticalresults for both core and valence states show good agreement with experiment,thereby also highlighting the advantages of our approach for interpretingexperimental spectra of large aromatic molecules, which are too complex tointerpret based solely on experimental data.

Probing Disorder in 2CzPN using Core and Valence States