2020, vol. 41

Stały URI dla kolekcjihttp://hdl.handle.net/11652/3605

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20201

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  • Pozycja
    A DFT study of reorganization energy of some chosen carbazole derivatives
    (Wydawnictwo Politechniki Łódzkiej, 2020) Kania, Sylwester; Kościelniak-Mucha, Barbara; Kuliński, Janusz; Słoma, Piotr; Wojciechowski, Krzysztof
    Strong efforts toward finding an organic semiconductor with a molecule characterized by a low charge transfer energy applying quantum-chemical calculations are undertaken. Density Functional Theory (DFT) calculations made for carbazole (Cz) and three isomers of benzocarbazole, benzo (a) carbazole (BaCz), benzo (b) carbazole (BbCz) and benzo (c) carbazole (BcCz) proves the possibility of lacking the growth of reorganization energy despite the molecule dimentions enlargement. Benzo(b)carbazole molecules with high longitudinal dimension of the rigid skeleton d = 9,05 Å posses the low value of reorganization energy for both hole and electron transport of 0,18 eV and 0,11 eV, respectively. We suggest that the reduction of reorganization energy may be related to the diminishing of intramolecular hydrogen interactions.