Charge transport parameters of HBC at different temperatures
Charge transport parameters of HBC at different temperatures
复制标题
不同温度下HBC的电荷传输参数
DOI：
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
D. Andrienko
中科院分区：
文献类型：
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作者：
J. Kirkpatrick;V. Marcon;K. Kremer;J. Nelson;D. Andrienko
研究了六苯并冠烯(HBC)的电荷输运参数对温度的依赖关系。从马库斯理论出发，计算了两个电荷输运参数：转移积分和格点能量差。这些参数强烈依赖于分子的取向和位置。分子的位置和取向是用分子动力学来确定的。传递积分由简化的INDO方法计算。发展了一种计算能量无序的技术，即电荷载流子在格点能量中的扩散。人字相转移积分较高，但能量无序也较高。我们考虑了三种具有不同侧链的HbC衍生物，它们导致了不同的相行为和电荷输运参数的分布。(2018Wiley-VCH Verlag GmbH&Co.KGaA，Weinheim)
We study the dependence on temperature of the charge transport parameters for hexabenzocoronene (HBC). Following from Marcus theory, two charge transport parameters will be calculated: the transfer integral and the difference in site energies. These parameters are strongly dependent on the orientation and position of molecules. Position and orientation of molecules are determined using molecular dynamics. Transfer integrals are calculated from a simplified INDO method. A technique to compute energetic disorder, that is the spread in site energies for the charge carriers, is developed. In the herringbone phase transfer integrals are higher, but so is energetic disorder. We consider three derivatives of HBC with different side chains, which lead to different phase behaviour and distributions of charge transport parameters. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
影响因子：
8.6
作者：
J. Kirkpatrick;V. Marcon;J. Nelson;K. Kremer;D. Andrienko
通讯作者：
J. Kirkpatrick;V. Marcon;J. Nelson;K. Kremer;D. Andrienko