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The Role of Solid State Solvation on the Charge Transfer State of a Thermally Activated Delayed Fluorescence Emitter

Lookup NU author(s): Dr Thomas Northey, Professor Thomas Penfold



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


The influence of solid state solvation is crucial for understanding the device properties of 3rd generation organic light emitting diodes (OLEDs) based upon thermally activated delayed fluorescence (TADF), for which the native environment for the molecular emitter is an amorphous organic thin film. In this work we use quantum chemistry and molecular dynamics to demonstrate that the magnitude of static solid state solvation effects (SSSE) in a molecular excited state depends not only upon the dipole moment of the host, but also its rigidity and the dipole moment of the emitter in its electronic ground state. Subsequently, the molecular dynamics is used to study recently observed time-dependent aspects of solvation in TADF emitters. In contrast to the previously proposed guest-host interactions, the origin of these dynamic effects is proposed to be associated with the dispersion of charge transfer (CT) decay times, which are strongly sensitive to structural fluctuations of the emitter. Our findings extend the present understanding of SSSE in the context of 3rd generation OLEDs based upon TADF, which may be exploited to develop new strategies for high performing devices.

Publication metadata

Author(s): Northey T, Stacey JE, Penfold TJ

Publication type: Article

Publication status: Published

Journal: Journal of Materials Chemistry C

Year: 2017

Volume: 5

Issue: 42

Pages: 11001-11009

Print publication date: 14/11/2017

Online publication date: 12/10/2017

Acceptance date: 12/10/2017

Date deposited: 12/10/2017

ISSN (print): 2050-7526

ISSN (electronic): 2050-7534

Publisher: Royal Society of Chemistry


DOI: 10.1039/C7TC04099G


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