biostudies-literatureKang SNational Research Foundation of Korea27807-27816https://www.ebi.ac.uk/biostudies/studies/S-EPMC9070764biostudies-literatureUnknown9(48)Charge transport and electronic transition properties of a series of newly designed anthracene-based non-doped blue emitters were investigated by density functional theory calculations. For a highly efficient non-doped device, Cz3PhAn-based emitters were designed to suppress the hole and electron reorganization energies required for structural relaxation with respect to the changes of charged states. As a result, the hole hopping rates of triphenylamine (TPA) and phenylbenzimidazole (PBI) substituted Cz3PhAn derivatives (1, 4, and 5-7) were tremendously enhanced as compared to that of Cz3PhAn due to the suppression of the reorganization energy of holes, <i>λ</i> _h. Moreover, 1 and 4 emitters showed almost identical hopping rates of holes and electrons, which can possibly lead toRSC advancesDesign of efficient non-doped blue emitters: toward the improvement of charge transport.PMC90707642019R1H1A20800672019R1F1A1061080Kim TMoon JHKang SLee JYfalseDesign of efficient non-doped blue emitters: toward the improvement of charge transport.Charge transport and electronic transition properties of a series of newly designed anthracene-based non-doped blue emitters were investigated by density functional theory calculations. For a highly efficient non-doped device, Cz3PhAn-based emitters were designed to suppress the hole and electron reorganization energies required for structural relaxation with respect to the changes of charged states. As a result, the hole hopping rates of triphenylamine (TPA) and phenylbenzimidazole (PBI) substituted Cz3PhAn derivatives (1, 4, and 5-7) were tremendously enhanced as compared to that of Cz3PhAn due to the suppression of the reorganization energy of holes, <i>λ</i> _h. Moreover, 1 and 4 emitters showed almost identical hopping rates of holes and electrons, which can possibly lead to2019-01-01T00:00:00Z2019 Sep2025-04-22T13:13:53.575Z2024-11-14T02:17:04.192ZS-EPMC90707643553048010.1039/c9ra04918e