Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 12, Issue 2, Pages 938-946Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c03453
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Funding
- National Key R&D Program of China [2017YFA0204700, 2017YFA0204502]
- National Natural Science Foundation of China [21673247, 21973099]
- Beijing Municipal Natural Science Foundation [2192013, 2182012]
- Capacity Building for Sci-Tech Innovation-Fundamental Scientific Research Funds [19530012018, 19530011018]
- Strategic Priority Research Program of the Chinese Academy of Sciences [XDB12020200]
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A theoretical protocol combining a tight-binding model and density functional theory was proposed to characterize luminescence efficiency and charge transport ability simultaneously. It was found that multichannel CH-π interaction can effectively balance light-emitting efficiency and carrier mobility in organic semiconductor materials, leading to the exploration of novel materials with strong luminescence and fast carrier transport.
It is a big challenge to achieve high-performance organic semiconductor materials integrating both high luminescence efficiency and carrier mobility, because they are commonly regarded as a pair of contradiction. Here, combining a tight-binding model and density functional theory/time-dependent density functional theory, we propose a theoretical protocol to characterize the luminescence efficiency via an excitonic effective mass and charge transport ability via charge effective mass at the same level. Applying this protocol to a series of organic semiconductor materials, we find that the multichannel CH-pi interaction can induce a heavy excitonic effective mass and light charge effective mass, which effectively balance the light-emitting efficiency and carrier mobility. Thus, a practical molecular design strate figured out to exploit novel organic semiconductor materials with strong luminescence and fast carrier transport simultaneously.
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