Decreasing the singlet-triplet gap for thermally activated delayed fluorescence molecules by structural modification on the donor fragment: First-principles study

作者：Fan, Jian-zhong; Lin, Li-li^*; Wang, Chuan-kui^*

来源：Chemical Physics Letters, 2016, 652: 16-21.

DOI：10.1016/j.cplett.2016.04.027

• LIGHT-EMITTING-DIODES
• EMITTERS
• LUMINESCENT
• DERIVATIVES
• PREDICTION
• ENERGIES

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.

• 出版日期2016-5-16
• 单位山东师范大学