Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors.
Microscopic Simulations of Charge Transport in Disordered Organic Semiconductors.
复制标题
DOI：
10.1021/ct200388s
复制
发表时间：
2011-10-11
影响因子：
5.5
通讯作者：
Andrienko, Denis
中科院分区：
文献类型：
--
作者：
Ruehle, Victor;Lukyanov, Alexander;May, Falk;Schrader, Manuel;Vehoff, Thorsten;Kirkpatrick, James;Baumeier, Bjoern;Andrienko, Denis
有机半导体中的电荷载流子动力学通常可以用局域态之间的电荷跳跃来描述。的跳跃率取决于电子耦合元素，重组能，和驱动力，而变化的功能的位置和方向的分子。在分子组装中对这些贡献的精确评估在计算上是禁止的。各种，往往半经验，近似代替。在这项工作中，我们回顾了其中的一些方法，并介绍了一个软件工具包，实现它们。该工具包的目的是简化电荷传输模拟的工作流程，为方法提供统一的误差控制和灵活的开发平台，并最终允许针对特定应用的有机半导体的计算机预筛选。所有实施的方法说明通过研究三-（8-羟基喹啉）铝，一种常见的有机半导体的非晶薄膜中的电荷输运。
Charge carrier dynamics in an organic semiconductor can often be described in terms of charge hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semiempirical, approximations are employed instead. In this work, we review some of these approaches and introduce a software toolkit which implements them. The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error control for the methods and a flexible platform for their development, and eventually allow in silico prescreening of organic semiconductors for specific applications. All implemented methods are illustrated by studying charge transport in amorphous films of tris-(8-hydroxyquinoline)aluminum, a common organic semiconductor.
登录
查看更多内容
影响因子：
3.7
作者：
Cottaar, J.;Bobbert, P. A.
通讯作者：
Bobbert, P. A.
影响因子：
41.2
作者：
Feng, Xinliang;Marcon, Valentina;Muellen, Klaus
通讯作者：
Muellen, Klaus
影响因子：
3.3
作者：
Di Donato, Eugenio;Fornari, Rocco P.;Negri, Fabrizia
通讯作者：
Negri, Fabrizia
影响因子：
1.6
作者：
DERRIDA, B
通讯作者：
DERRIDA, B
影响因子：
3.7
作者：
Cordes, H;Baranovskii, SD;Wendorff, JH
通讯作者：
Wendorff, JH