Citation: Xiaohui Tian, Haitao Sun, Qisheng Zhang, Chihaya Adachi. Theoretical predication for transition energies of thermally activated delayed fluorescence molecules[J]. Chinese Chemical Letters, ;2016, 27(8): 1445-1452. doi: 10.1016/j.cclet.2016.07.017 shu

Theoretical predication for transition energies of thermally activated delayed fluorescence molecules

a.
MOE Key Laboratory of Macromolecular Synthesis and Functionalization, Department of Polymer Science and Engineering, Zhejiang University, Hangzhou 310027, China
b.
State Key Laboratory of Precision Spectroscopy, School of Physics and Materials Science, East China Normal University, Shanghai 200062, China
c.
Center for Organic Photonics and Electronics Research(OPERA), Kyushu University, Fukuoka 819-0395, Japan

Corresponding author: Qisheng Zhang, qishengzhang@zju.edu.cn Chihaya Adachi, adachi@cstf.kyushu-u.ac.jp
Received Date: 30 May 2016
Revised Date: 1 July 2016
Accepted Date: 4 July 2016
Available Online: 18 August 2016

Figures(8)

Thermally activated delayed fluorescence (TADF) emitters are primarily comprised of intramolecular charge-transfer (ICT) molecules with small energy difference between the lowest singlet and triplet excited states. They lend extremely favorable electroluminescent performance to organic light-emitting diodes (OLEDs). This paper summarizes relevant issues and research efforts in the theoretical prediction of singlet- and triplet-transition energies of ICT molecules via time-dependent density functional theory (TDDFT). The successful application of the descriptor-based optimal Hartree-Fock percentage method and the optimally tuned range-separated functional to many TADF systems represent an interesting approach to the exact prediction of the complex excited-state molecular dynamics within TDDFT.
- Thermally activated delayed fluorescence,
- Intramolecular charge-transfer,
- Time-dependent density functional theory,
- Transition Energy,
- Descriptor
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沈阳化工大学材料科学与工程学院沈阳 110142