Department of Chemistry and Centre of Scientific Computing, University of Warwick, CV4 7AL, Coventry, UK.
Chem Soc Rev. 2011 May;40(5):2347-58. doi: 10.1039/c0cs00198h. Epub 2011 Mar 15.
The theories developed since the fifties to describe charge transport in molecular crystals proved to be inadequate for the most promising classes of high mobility molecular semiconductors identified in the recent years, including for example pentacene and rubrene. After reviewing at an elementary level the classical theories, which still provide the language for the understanding of charge transport in these systems, this tutorial review outlines the recent experimental and computational evidence that prompted the development of new theories of charge transport in molecular crystals. A critical discussion will illustrate how very rarely it is possible to assume a charge hopping mechanism for high mobility organic crystals at any temperature. Recent models based on the effect of non-local electron-phonon coupling, dynamic disorder, coexistence of localized and delocalized states are reviewed. Additionally, a few more recent avenues of theoretical investigation, including the study of defect states, are discussed.
自 50 年代以来发展起来的描述分子晶体中电荷输运的理论，被证明不足以描述近年来发现的最有前途的高迁移率分子半导体类别，例如并五苯和苝。在简要回顾了仍然为这些系统中电荷输运提供理解的经典理论之后，本教程综述概述了促使开发分子晶体中电荷输运新理论的最新实验和计算证据。批判性讨论将说明在任何温度下，对于高迁移率有机晶体，很少有可能假设电荷跳跃机制。综述了最近基于非局域电子-声子耦合、动态无序、局域态和离域态共存效应的电荷输运模型。此外，还讨论了一些更近期的理论研究途径，包括对缺陷态的研究。
