Fig. 5: Monomer CQDs calculation and assembly process results.
a Schematics of the calculated energy levels (E) and SOC strengths (ξ) of S0/S1 and S1/T1 of structural models of monomer carbon quantum dots (CQDs) (S0: ground state, S1: singlet excited state, and T1: triplet excited state). b Schematics of calculated energy gap (ΔE) and orbital overlap (S) of assembled structure models of onion-like multicolor thermally activated delayed fluorescence carbon quantum dots (OLM-TADF-CQDs) using two CQD monomers with πB–πB (πB: the perylene-like molecules) and πCQDs–πCQDs (πCQDs: the carbon core), πB–πB, and πCQDs–πCQDs in the singlet and triplet states (HOMO: highest occupied molecular orbital, LUMO: lowest unoccupied molecular orbital). c Molecular dynamics (MD) simulation based on two structural units: CQDs 7 (CQDs without modification) and CQDs 9 (monomer CQDs with four benzene molecules), changing from dispersion, aggregate, to self-assembly. d Schematic of the optical processes of monomer CQDs and assembled structure between monomer CQDs (ISC: intersystem crossing, RISC: reverse intersystem crossing, fluo.: fluorescence emission, phos.: phosphorescence emission, TADF: thermally activated delayed fluorescence).
