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A deep blue B,N-doped heptacene emitter that shows both thermally activated delayed fluorescence and delayed fluorescence by triplet triplet annihilation

Research output: Contribution to journalArticle

DOI

Open Access Status

  • Embargoed (until 5/03/21)

Author(s)

Subeesh Madayanad Suresh, Eimantas Duda, David Hall, Zhen Yao, Sergey Bagnich, Alexandra Martha Zoya Slawin, Heinz Bässler, David Beljonne, Manfred Buck, Yoann Olivier, Anna Köhler, Eli Zysman-Colman

School/Research organisations

Abstract

An easy-to-access, near UV-emitting linearly extended B,N-doped heptacene with high thermal stability is designed and synthesized in good yields. This compound emits thermally activated delayed fluorescence (TADF) at ambient temperature from a multi-resonant (MR) state and represents a rare example of a non- triangulene-based MR-TADF emitter. At lower temperatures triplet-triplet annihilation dominates. The compound simultaneously possesses narrow, deep-blue emission with CIE coordinates of (0.17, 0.01). While delayed fluorescence results mainly from triplet-triplet annihilation at lower temperatures in THF solution, where aggregates form upon cooling, the TADF mechanism takes over around room temperatures in solution when the aggregates dissolve, or when the compound is well dispersed in a solid matrix. The potential of our molecular design to trigger TADF in larger acenes is demonstrated through the accurate prediction of ∆EST using correlated wavefunction-based calculations. Based on these calculations, we pre- dicted dramatically different optoelectronic behavior in terms of both ∆EST and the optical energy gap of two constitutional isomers where only the boron and nitrogen positions change. A comprehensive struc- tural, optoelectronic and theoretical investigation is presented. Further, the ability of the achiral molecule to assemble on a Au(111) surface to a highly ordered layer composed of enantiomorphic domains of race- mic entities is demonstrated by scanning tunneling microscopy.
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Details

Original languageEnglish
JournalJournal of the American Chemical Society
VolumeJust Accepted
Early online date5 Mar 2020
DOIs
Publication statusE-pub ahead of print - 5 Mar 2020

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