Yanan Zhu¹, Sergi Vela^2*, Hong Meng¹, Clémence Corminboeuf^2*, Maria Fumanal^2*

1 School of Advanced Materials, Peking University Shenzhen Graduate School, Peking University, 518055 China

2 Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: sergi.vela@gmail.com, clemence.corminboeuf@epfl.ch, mfumanal@gmail.com

DOI10.24435/materialscloud:k9-wt [version v1]

Publication date: May 06, 2022

How to cite this record

Yanan Zhu, Sergi Vela, Hong Meng, Clémence Corminboeuf, Maria Fumanal, Donor-acceptor-donor “hot exciton” triads for high reverse intersystem crossing in OLEDs, Materials Cloud Archive 2022.59 (2022), doi: 10.24435/materialscloud:k9-wt.

Description

Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high Reversed InterSystem Crossing (hRISC) between a high-lying triplet (Tn, n≥2) and a radiative singlet (Sm). In recent years, donor–acceptor-donor (D-A-D) molecular systems have shown great promise in its ability to enhance the hRISC process under certain conditions. However, strategies to find appropriate D-A-D combinations beyond trial-and-error are still elusive. This work exposes the limited applicability of the current fragment-based design rules and proposes high-throughput screening as the optimal route to find promising candidates that fulfill the energy criteria for hot exciton materials. The strategy consists of first establishing the thresholds for large triplet-triplet splitting and small singlet-triplet gap, then filtering combinations through rate comparison of competitive crossing pathways, and finally confirming hRISC with spin-orbital coupling (SOC) evaluation. Based on a curated dataset of 234 D-A-D compounds, our protocol identifies 31 promising candidates with potential for hRISC, 4 of which have been previously reported in the literature. Remarkably, while most of the promising systems show prominent hybridized local and CT (HLCT) character, several candidates do not fulfill this condition, indicating that different routes are possible to design efficient OLED materials.

Materials Cloud sections using this data

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File name	Size	Description
README.txt MD5md5:5002d99f1b53182ce58bca27768005e7	1.4 KiB	Readme file with the information of the database folder
DATA.tar.bz2 MD5md5:d1b0795fd5952abddadaa027b4fe755c	872.2 MiB	The compressed folder contains all the computations reported in the paper

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External references

Keywords

hot exciton OLEDs donor-acceptor-donor computational screening EPFL Marie Curie Fellowship H2020