Abstract
The light-emitting mechanism of an X-shape organic thermally activated delayed fluorescent molecule is investigated based on first-principles calculations. It is found that there are two stable configurations for the ACRSA molecule, and that the molecule with conformer A is nonluminous. Further, the excited states dynamics of conformer B is studied. The normal modes analysis of the reorganization energy indicates that the non-radiation process of the first singlet excited state (S1) mainly comes from the out-of-plane vibration with low frequencies. Besides, calculations of energy levels of excited states demonstrate that the up-conversion happens between the S1 and T1 states.
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