Towards boosting the exciton lifetime and efficiency of near-infrared aggregation induced emitters with hybridized local and charge transfer excited states: a multiscale study

Abstract

Fluorescent emitters with long exciton lifetime and high luminescence efficiency show promising application in organic light emitting diodes (OLEDs), especially those with an aggregation induced emission (AIE) feature.

Highly Efficient Near-Infrared Thermally Activated Delayed Fluorescence Molecules via Acceptor Tuning: Theoretical Molecular Design and Experimental Verification

“…The solvent effect and solid phase environment are simulated by the polarized continuum model (PCM) and the quantum mechanics combined with molecular mechanics (QM/MM) method in the two-layer ONIOM model, respectively (as shown in Figure S1). − In the ONIOM model, the center molecule is selected as the high layer and calculated with the QM method, while the surrounding molecules are treated as the low layer and investigated with the MM methods. For the MM calculation, the universal force field (UFF) is adopted.…”

Deep-red electro-fluorescence based on an excimer emission with hot-exciton channels

“…It should be noticed again that the aggregation in DMAC-NZC does not produce dual-emissions as in the large polarity solvents, which gives possibility for the fabrication of the non-doped deep-red OLEDs and, more importantly, implies that, distinguishing from DMAC-NZP and other CT or hybrid locally excited and chargetransfer (HLCT) materials, the large red-shift of the DMAC-NZC aggregate is not induced by polar circumstances. [19][20][21][22] The molecular structures and packing modes of their single crystals can illustrate the structural reason why DMAC-NZC can demonstrate better red purity. As shown in Fig.…”

Theoretically elucidating high photoluminescence performance of dimethylacridan-based blue-color thermally activated delayed fluorescent materials

“…In order to facilitate the comparison and verification, we calculate both the Huang-Rhys factor and reorganization energy as in previous studies. [60][61][62][63] The Huang-Rhys factor S can be written as: S ¼ o 2 h D 2 ; where D is the normal coordinate displacement. The reorganization energy l reorg can be written as: [60][61][62][63] The low-frequency vibration modes with larger HR factors and reorganization energies are shown in Fig.…”

“…[60][61][62][63] The Huang-Rhys factor S can be written as: S ¼ o 2 h D 2 ; where D is the normal coordinate displacement. The reorganization energy l reorg can be written as: [60][61][62][63] The low-frequency vibration modes with larger HR factors and reorganization energies are shown in Fig. 5.…”