Columnar mesophases of hexabenzocoronene derivatives. II. Charge carrier mobility

被引：59

作者：

Kirkpatrick, James ^{[1
,2
]}

Marcon, Valentina ^{[1
]}

Kremer, Kurt ^{[1
]}

Nelson, Jenny ^{[2
]}

Andrienko, Denis ^{[1
]}

机构：

[1] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

[2] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2BW, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 09期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1063/1.2969764

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Combining atomistic molecular dynamic simulations, Marcus-Hush theory description of charge transport rates, and master equation description of charge dynamics, we correlate the temperature-driven change of the mesophase structure with the change of charge carrier mobilities in columnar phases of hexabenzocoronene derivatives. The time dependence of fluctuations in transfer integrals shows that static disorder is predominant in determining charge transport characteristics. Both site energies and transfer integrals are distributed because of disorder in the molecular arrangement. It is shown that the contributions to the site energies from polarization and electrostatic effects are of opposite sign for positive charges. We look at three mesophases of hexabenzocoronene: herringbone, discotic, and columnar disordered. All results are compared to time resolved microwave conductivity data and show excellent agreement with no fitting parameters. (C) 2008 American Institute of Physics.

引用

页数：8