Issue 12, 2022

Theoretical insights into molecular design of hot-exciton based thermally activated delayed fluorescence molecules

Abstract

Despite the recent breakthroughs in the TADF process, more research is needed to understand its mechanism and develop rational molecular designs for structures with higher efficiencies and quantum yield. Hot exciton-based TADF materials, like traditional (cold) TADF, can effectively utilize singlet and triplet excitons, theoretically resulting in 100% IQE. However, in contrast to cold TADF (from low-lying T1 to S1), the RISC process in hot TADF occurs from high-lying triplet to singlet excited states (from Tm(m > 1) to Sn(n > 1)). However, designing materials that satisfy conditions for hot exciton formation, such as large triplet spacing in lower states and a small singlet-triplet gap in higher states, remains a difficult job. In this study, we explore and analyze the fundamental concepts of molecular design and suggest a design strategy by establishing structure-property relationships for hot-TADF molecules using density functional theory methods. This study could lead to new insights into molecular design approaches for organic materials with many hot exciton channels, which could lead to better exciton utilization.

Graphical abstract: Theoretical insights into molecular design of hot-exciton based thermally activated delayed fluorescence molecules

Supplementary files

Article information

Article type
Paper
Submitted
13 Jan 2022
Accepted
14 May 2022
First published
16 May 2022
This article is Open Access
Creative Commons BY license

Mater. Adv., 2022,3, 4954-4963

Theoretical insights into molecular design of hot-exciton based thermally activated delayed fluorescence molecules

J. M. Jacob and M. K. Ravva, Mater. Adv., 2022, 3, 4954 DOI: 10.1039/D2MA00039C

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