Martinelli Nicolas G, Olivier Yoann, Athanasopoulos Stavros, Ruiz Delgado Mari-Carmen, Pigg Kathryn R, da Silva Filho Demétrio A, Sánchez-Carrera Roel S, Venuti Elisabetta, Della Valle Raffaele G, Brédas Jean-Luc, Beljonne David, Cornil Jérôme
Chemistry of Novel Materials, University of Mons, Place du Parc 20, 7000 Mons, Belgium.
Chemphyschem. 2009 Sep 14;10(13):2265-73. doi: 10.1002/cphc.200900298.
We have performed classical molecular dynamics simulations and quantum-chemical calculations on molecular crystals of anthracene and perfluoropentacene. Our goal is to characterize the amplitudes of the room-temperature molecular displacements and the corresponding thermal fluctuations in electronic transfer integrals, which constitute a key parameter for charge transport in organic semiconductors. Our calculations show that the thermal fluctuations lead to Gaussian-like distributions of the transfer integrals centered around the values obtained for the equilibrium crystal geometry. The calculated distributions have been plugged into Monte-Carlo simulations of hopping transport, which show that lattice vibrations impact charge transport properties to various degrees depending on the actual crystal structure.
我们对蒽和全氟并五苯的分子晶体进行了经典分子动力学模拟和量子化学计算。我们的目标是表征室温下分子位移的幅度以及电子转移积分中相应的热涨落，电子转移积分是有机半导体中电荷传输的关键参数。我们的计算表明，热涨落导致转移积分呈高斯分布，其中心值为平衡晶体几何结构所对应的数值。计算得到的分布已被用于跳跃传输的蒙特卡罗模拟，结果表明晶格振动根据实际晶体结构对电荷传输性质产生不同程度的影响。
