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A series of iridium complexes (1–5), which consist of two 2‐(2,4‐difluorophenyl)pyridine (dfppy)‐based primary ligands and one pyridinylphosphinate ancillary ligand, have been investigated theoretically for screening highly efficient deep‐blue light‐emitting materials. Compared with the reported dfppy‐based emitter 1, the designed iridium complexes 3–5 with the introduction of a stronger electron‐withdrawing...
We perform a systematic theoretical and computational investigation of phenoxazine (POZ)-based organic dyes to rationalize the marked difference in the energy conversion efficiency. The geometries, electronic structures and absorption spectra of the dyes and their adsorbed dye-TiO2 systems are carried out by means of density functional theory (DFT) and time-dependent DFT methods. The relevant physical...
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