Artykuły (CNMiF)

Stały URI dla kolekcjihttp://hdl.handle.net/11652/139

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2015 - 20173

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Data zakończenia: 2019Tematsearch.filters.applied.operator.equals: search.filters.subject.carrier transport

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Teraz wyświetlane 1 - 3 z 3
  • Pozycja
    The effect of the dipole moment on hole conductivity of polycrystalline films of two anthracene derivatives
    (Wydawnictwo Politechniki Łódzkiej, 2017) Kania, Sylwester; Kościelniak-Mucha, Barbara; Kuliński, Janusz; Słoma, Piotr; Wojciechowski, Krzysztof
    Hole mobility in the polycrystalline layers of anthrone and anthraquinone differs in one order of magnitude in spite of nearly the same crystalline structure. The origin of this difference was determined with use of the quantum-mechanical calculations carried out at the density functional theory level using the B3lYP functional in conjunction with the 6-311++G(d,p) basis set. Based on theses calculations, we suppose that these difference can result from the presence of the dipol moment in the anthrone molecules.
  • Pozycja
    The effect of symmetry of a molecule electronic density on the dipole moment of unit cell and hole conductivity of thin polycrystalline films of anthrone and anthraquinone.
    (Wydawnictwo Politechniki Łódzkiej, 2016) Kania, Sylwester; Kościelniak-Mucha, Barbara; Kuliński, Janusz; Słoma, Piotr; Wojciechowski, Krzysztof
    The electronic structure of anthrone and anthraquinone molecules in the gas state and in the simulated crystal unit cell were calculated with time dependent-density functional theory (TD-DFT) method. The values of dipole moment of single molecule and of single crystal unit cell were also determined with TD-DFT method. The results of TD-DFT were compared with known crystal structures of both compounds [1,2]. For both molecules it was observed improvement of matching the length of corresponding bonds when calculated for the unit cell. Unexpectedly high value of dipole moment was calculated for the single unit cell of anthrone. This fact can be responsible for the nano-dimension properties of anthrone as the carriers mobility or high boiling point.
  • Pozycja
    Effect of molecule dipolemoment on hole conductivity of polycrystalline anthrone and anthrachinone layers.
    (Wydawnictwo Politechniki Łódzkiej, 2015) Kania, Sylwester; Kościelniak-Mucha, Barbara; Kulinski, Janusz; Słoma, Piotr
    Complex analyzes were made using methods of molecular quantum mechanics to investigate the effect of the dipole moment of the molecule carrier drift mobility in polycrystalline layers composed of anthrone and anthrachinone molecules. The differences in the measured mobility values seems to be originated in the variations of the geometry of the frontier orbitals rather than the differences inherent in the crystal arrangement of these molecules, which after all, for both are nearly identical.