title: Zero-point fluctuations in naphthalene and their effect on charge transport parameters.
abstract: We calculate the effect of vibronic coupling on the charge transport parameters in crystalline naphthalene, between 0 and 400 K. We find that nuclear fluctuations can cause large changes in both the energy of a charge on a molecule and on the electronic coupling between molecules. As a result, nuclear fluctuations cause wide distributions of both energies and couplings. We show that these distributions have a small temperature dependence and that, even at high temperatures, vibronic coupling is dominated by the effect of zero-point fluctuations. Because of the importance of zero-point fluctuations, we find that the distributions of energies and couplings have substantial width, even at 0 K. Furthermore, vibronic coupling with high energy modes may be significant, even though these modes are never thermally activated. Our results have implications for the temperature dependence of charge mobilities in organic semiconductors.
authors.affiliation: Department of Physics, Imperial College, London, SW7 2AZ, UK. joek@cantab.net
authors.forename: Joe J
authors.initials: JJ
authors.lastname: Kwiatkowski
authors.forename: Jarvist M
authors.initials: JM
authors.lastname: Frost
authors.forename: James
authors.initials: J
authors.lastname: Kirkpatrick
authors.forename: Jenny
authors.initials: J
authors.lastname: Nelson