4.7 Article

Unravelling the fluorescence and semiconductor properties of a new coronene:TCNB charge transfer cocrystal polymorph

期刊

CRYSTENGCOMM
卷 23, 期 40, 页码 7132-7140

出版社

ROYAL SOC CHEMISTRY
DOI: 10.1039/d1ce00741f

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资金

  1. National Research Foundation of Korea (NRF) - Korea government (MSIT) [2020R1F1A1073716]
  2. Korea Basic Science Institute (National Research Facilities and Equipment Center) - Ministry of Education [2020R1A6C101B194]
  3. National Research Foundation of Korea [2020R1F1A1073716, 2020R1A6C101B194] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)

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Charge transfer cocrystallization with an electron-rich donor and an electron-deficient acceptor is a useful method for preparing luminescent organic electronic materials. The properties of charge transfer cocrystals depend on the choice of donor and acceptor, as well as the supramolecular network. Theoretical calculations predict that the new coronene:TCNB polymorph exhibits ambipolar semiconductor behavior.
Charge transfer cocrystallization with an electron rich donor (D) and electron deficient acceptor (A) is a useful method to prepare luminescent organic electronic materials. The electronic nature and photoluminescence property of charge transfer cocrystals are dependent on the choices of donor and acceptor as well as on the supramolecular network. Herein, we report a new polymorph of coronene : TCNB (2 : 3) charge transfer cocrystal that has unique crystal packing with infinite mixed D-A stacks separated by finite A-D-A triads. The new coronene:TCNB polymorph is red emissive (lambda(max) approximate to 640 nm) with a photoluminescence quantum yield approximate to 5%. Theoretical calculations predict an ambipolar semiconductor nature owing to the electron transport along the infinite D-A stack and hole transport between the coronene molecules of adjacent A-D-A triads in the new cocrystal polymorph. The roles of the supramolecular architecture and the frontier molecular orbitals of donor/acceptor in dictating the optical and electronic properties were elucidated by theoretical studies.

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