Theoretical characterization of a typical hole/exciton-blocking material bathocuproine and its analogues

The Journal of Physical Chemistry. a
Hongze GaoYue Wang

Abstract

The structural, electronic, and carrier transport properties of bathocuproine (BCP), which is a typical hole/exciton-blocking material applied in organic light-emitting diodes (OLEDs), have been investigated based on density functional theory (DFT) and ab initio HF method. The detail characterizations of frontier electronic structure and lowest-energy optical transitions have been studied by means of time-dependent density functional theory (TD-DFT). Five BCP analogues, o-phenanthroline (1), 2,9-dimethyl-1,10-phenanthroline (2), 2,9-diphenyl-1,10-phenanthroline (3), 4,7-diphenyl-1,10-phenanthroline (4), and 2,9-bis(trifluoromethyl)-1,10-phenanthroline (5) have also been studied in order to select more suitable candidates of efficient hole-blocking materials. The calculated results showed that rigid planar structures, conjugate degrees, and substitute groups play crucial roles in the hole/exciton-blocking and electron-transport properties of these materials. The calculated geometries, ionization energies (IP), and energy gap between the singlet ground state and triplet excited state (E(T1)) were well in agreement with the experimental results. On the basis of the incoherent transport model, the calculated electron mobility of BC...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 14, 2001·Journal of the American Chemical Society·S F NelsenY Teki
Oct 2, 2001·The Journal of Organic Chemistry·S F Nelsen, F Blomgren
Mar 28, 1996·Chemical Reviews·Vincenzo BalzaniScolastica Serroni
Jan 6, 2005·Journal of the American Chemical Society·Bo Chao LinChao-Ping Hsu
Jun 2, 2006·The Journal of Physical Chemistry. a·Shiwei YinZhigang Shuai
Jul 21, 2006·The Journal of Physical Chemistry. B·Paulette PrinsLaurens D A Siebbeles
Jul 27, 2006·Journal of the American Chemical Society·Edward F ValeevJean-Luc Brédas
Dec 15, 2006·Journal of the American Chemical Society·Yabin SongDaoben Zhu
Mar 24, 2007·Chemical Reviews·Veaceslav CoropceanuJean-Luc Brédas
Apr 13, 2007·Chemical Reviews·Yasuhiko Shirota, Hiroshi Kageyama

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Citations

Jan 30, 2016·Physical Chemistry Chemical Physics : PCCP·Jeihyun LeeYeonjin Yi
May 10, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Shanshan ZhaoYue Wang
Mar 31, 2015·Nano Letters·Shengxi HuangMildred S Dresselhaus

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