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Modelling Molecular Emitters in Organic Light Emitting Diodes with the Quantum Mechanical Bespoke Force Field

preprint
submitted on 02.02.2021, 12:08 and posted on 03.02.2021, 09:44 by Lupeng Yang, Joshua Horton, Michael C. Payne, Thomas Penfold, Daniel Cole

Combined molecular dynamics (MD) and quantum mechanics (QM) simulation procedures have gained popularity in modelling the spectral properties of functional organic molecules. However, the potential energy surfaces used to propagate long-time scale dynamics in these simulations are typically described using general, transferable force fields designed for organic molecules in their electronic ground states. These force fields do not typically include spectroscopic data in their training, and importantly there is no general protocol for including changes in geometry or intermolecular interactions with the environment that may occur upon electronic excitation. In this work, we show that parameters tailored for thermally activated delayed fluorescence (TADF) emitters used in organic light emitting diodes (OLEDs), in both their ground and electronically excited states, can be readily derived from a small number of QM calculations using the QUBEKit (QUantum mechanical BEspoke toolKit) software, and improve the overall accuracy of these simulations.

Funding

Application of large-scale quantum mechanical simulation to the development of future drug therapies

Engineering and Physical Sciences Research Council

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Understanding and Design Beyond Born-Oppenheimer using Time-Domain Vibrational Spectroscopy

Engineering and Physical Sciences Research Council

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The Excited State Properties of Thermally Activated Delayed Fluorescence Emitters: A Computational Study Towards Molecular Design

Engineering and Physical Sciences Research Council

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ISCF Wave 1: North East Centre for Energy Materials

Engineering and Physical Sciences Research Council

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Peta-5: A National Facility for Petascale Data Intensive Computation and Analytics

Engineering and Physical Sciences Research Council

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UKRI Future Leaders Fellowship, MR/T019654/1

Trinity-Barlow Scholarship

History

Email Address of Submitting Author

daniel.cole@ncl.ac.uk

Institution

Newcastle University

Country

United Kingdom

ORCID For Submitting Author

0000-0003-2933-0719

Declaration of Conflict of Interest

No conflict of interest

Licence

Exports