Bibliographic Details
| Title: |
Decreasing the singlet–triplet gap for thermally activated delayed fluorescence molecules by structural modification on the donor fragment: First-principles study. |
| Authors: |
Fan, Jian-zhong1, Lin, Li-li1 linll@sdnu.edu.cn, Wang, Chuan-kui1 ckwang@sdnu.edu.cn |
| Source: |
Chemical Physics Letters. May2016, Vol. 652, p16-21. 6p. |
| Subjects: |
Band gaps, Singlet state (Quantum mechanics), Fluorescence, Exciton theory, Molecular orbitals |
| Abstract: |
The small energy gap between singlet excitons (S) and triplet excitons (T) of organic molecules is a dominant condition for high efficient thermally activated delayed fluorescence (TADF). In this study, influence of modification in donor groups of a series of molecules on their geometries, S–T energy gaps, and photophysical properties, is investigated based on first-principles calculations. Investigation shows that, as the electron donating ability is increased, both S–T energy gap and overlap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are decreased. This work provides strategy for designing high efficient and multi-color TADF devices. [ABSTRACT FROM AUTHOR] |
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| Database: |
Engineering Source |
