A Molecular Descriptor Guided Asymmetric Strategy for High Carrier‐Mobility Light‐Emitting Organic Semiconductors

ABSTRACT Combining high mobility and high‐efficiency luminescence in one material is challenging because of their contradictory design principles. Here, under the three‐state exciton model, a molecular descriptor is proposed to quantitatively design materials with balanced luminescence and mobility in aggregated states, where a large would promise high crystalline photoluminescence quantum yield (PLQY) with small J (excitonic coupling) and significant and (hole and electron transfer integrals) would indicate high mobility. Through theoretical calculation and experimental validation, it is found that the asymmetric anthracene derivatives are quite effective in simultaneously achieving high mobility and high PLQY. Following the asymmetric guideline, the newly developed compounds, 2‐phenyl vinyl anthracene (2‐PhVA) and 6‐(2‐(anthracene‐2‐yl)vinyl)benzo[b]thiophene (6‐BTVA) demonstrate high values alongside excellent performance: 2‐PhVA exhibits a PLQY of 81.5% and a maximum hole mobility of 10.0 cm 2 V −1 s −1 , and 6‐BTVA shows a PLQY of 30.9% with a maximum mobility of 9.3 cm 2 V −1 s −1 . The above results demonstrate the validation of the descriptor and the asymmetric strategy in further developing high‐mobility light‐emitting aggregated materials.

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Published
2025-12-01
DOI
https://doi.org/10.1002/agt2.70224
Primary Topic
Luminescence and Fluorescent Materials
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article
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article

A Molecular Descriptor Guided Asymmetric Strategy for High Carrier‐Mobility Light‐Emitting Organic Semiconductors

Zhigang Shuai, Wenping Hu, Lang Jiang, Tong Jiang et al.
Aggregate
Luminescence and Fluorescent Materials
article

A Molecular Descriptor Guided Asymmetric Strategy for High Carrier‐Mobility Light‐Emitting Organic Semiconductors

Zhigang Shuai, Wenping Hu, Lang Jiang, Tong Jiang, Qi Sun, Qian Peng, Xiaosong Shi, Yaxin Zhai, Jing Zhang, Jia‐Li Liu, Yu Wang, Jie Liu, Yanjun Shi
article en

Abstract

ABSTRACT Combining high mobility and high‐efficiency luminescence in one material is challenging because of their contradictory design principles. Here, under the three‐state exciton model, a molecular descriptor is proposed to quantitatively design materials with balanced luminescence and mobility in aggregated states, where a large would promise high crystalline photoluminescence quantum yield (PLQY) with small J (excitonic coupling) and significant and (hole and electron transfer integrals) would indicate high mobility. Through theoretical calculation and experimental validation, it is found that the asymmetric anthracene derivatives are quite effective in simultaneously achieving high mobility and high PLQY. Following the asymmetric guideline, the newly developed compounds, 2‐phenyl vinyl anthracene (2‐PhVA) and 6‐(2‐(anthracene‐2‐yl)vinyl)benzo[b]thiophene (6‐BTVA) demonstrate high values alongside excellent performance: 2‐PhVA exhibits a PLQY of 81.5% and a maximum hole mobility of 10.0 cm 2 V −1 s −1 , and 6‐BTVA shows a PLQY of 30.9% with a maximum mobility of 9.3 cm 2 V −1 s −1 . The above results demonstrate the validation of the descriptor and the asymmetric strategy in further developing high‐mobility light‐emitting aggregated materials.

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Tianjin University (CN), Hunan Normal University (CN), Hebei University of Technology (CN), Chinese Academy of Sciences (CN), Ministry of Education (IR), Beijing National Laboratory for Molecular Sciences (CN), Changzhou University (CN), Institute of Chemistry (CN), University of Chinese Academy of Sciences (CN), Tsinghua University (CN)
National Natural Science Foundation of China, Chinese Academy of Sciences, Natural Science Foundation of Guangdong Province, Youth Innovation Promotion Association
Openalex Percentile: Top 68%
Luminescence and Fluorescent Materials
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