Strategy for tuning the up-conversion intersystem crossing rates in a series of organic light-emitting diodes emitters relevant for thermally activated delayed fluorescence

Qiuling Zhu, Songyan Feng, Xugeng Guo, Xing Chen, Jinglai Zhang

Research output: Contribution to journalArticle


Accurate prediction on the up-conversion intersystem crossing rate (kUISC) is a critical issue for the molecular design of an efficient thermally activated delayed fluorescence (TADF) emitter, and the kUISC rate is considered to be mainly determined by the spin-orbit coupling matrix element (SOCME) and the singlet-triplet energy difference (∆EST). In the present contribution, we strategically designed a series of organic molecules, bearing an isoindole-dione core as the electron acceptor (A) unit and dinitrocarbazolyl, carbazolyl, diphenylcarbazolyl, dicarbazolyl and tercarbazolyl groups as the electron donor (D) units, respectively. Their SOCME and ∆EST values between the S1 and T1 states were calculated by the DFT and TD-DFT methodes, and the kUISC rates were estimated by using the semiclassical Marcus theory. The present studies indicate that as the π-conjugation in the D unit enhances, the ∆EST value gradually decreases, and the kUISC rate gradually increases. The molecule using tercarbazolyl as the D moiety is found to exhibit the largest kUISC in the present computations, as high as 1.22 × 106 s−1, which is of the same order of magnitude as an experimentally observed highly-efficient TADF emitter using a 4-benzoylpyridine as the A unit and the same tercarbazolyl group as the D moiety. The present results sufficiently prove the necessity of introducing strong electron-rich substituent groups when designing highly efficient TADF emitters.

Original languageEnglish (US)
Article number117214
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Publication statusPublished - Oct 5 2019


All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Atomic and Molecular Physics, and Optics
  • Instrumentation
  • Spectroscopy

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