Maximizing TADF via Conformational Optimization
Name
maximizing-tadf-via-conformational-optimization.pdf
Description
Accepted version
Size
7.04 MB
Format
Adobe PDF
Checksum (MD5)
c92d356d523c64b7d46a5342a3488676
Author(s)
Kim, Changhae Andrew
Van Voorhis, Troy
Date Issued
2021
Journal
Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Citation
Kim, Changhae Andrew and Van Voorhis, Troy. 2021. "Maximizing TADF via Conformational Optimization." Journal of Physical Chemistry A, 125 (35).
Version
Author's final manuscript
Abstract
We investigate a new strategy to enhance thermally activated delayed fluorescence (TADF) in organic light-emitting diodes (OLEDs). Given that the TADF rate of a molecule depends on its conformation, we hypothesize that there exists a conformation that maximizes the TADF rate. To test this idea, we use time-dependent density functional theory (TDDFT) to simulate the TADF rates of several TADF emitters while varying their geometries in a select subspace of internal coordinates. We find that geometric changes in this subspace can increase the TADF rate up to 3 orders of magnitude with respect to the minimum energy conformation, and the simulated TADF rate can even be brought into the submicrosecond time scales under the right conditions. Furthermore, the TADF rate enhancement can be maintained with a conformational energy that might be within the reach of modern synthetic chemistry. Analyzing the maximum TADF conformation, we extract a number of structural motifs that might provide a useful handle on the TADF rate of a donor-acceptor (DA) system. The incorporation of conformational engineering into the TADF technology could usher in a new paradigm of OLEDs.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike
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DOI of Published Version
https://doi.org/10.1021/ACS.JPCA.1C05104
