Department of Chemistry and Centre of Scientific Computing, University of Warwick, CV4 7AL Coventry, United Kingdom.
J Chem Phys. 2011 Jan 21;134(3):034702. doi: 10.1063/1.3524314.
A semiclassical model to study charge transport in molecular semiconductors is extended from one to an arbitrary number of dimensions. The model is applied to the calculation of the charge mobility of the holes in the two dimensional plane of rubrene with the largest charge mobility. The absolute values of the computed mobility tensor, evaluated without adjustable parameters, are in excellent agreement with the experimental results of Podzorov et al. [Phys. Rev. Lett. 95, 226601 (2005)] and have the correct temperature dependence. The localization length and density of states determined by dynamic disorder are analyzed in detail and provide a global description of the charge transport process in agreement with the spectroscopic experiments. The effect of correlation in the modeling of dynamic disorder is also investigated.
将用于研究分子半导体中电荷输运的半经典模型从一维扩展到任意维数。该模型应用于计算并二苯并呋喃（rubrene）二维平面中空穴的电荷迁移率，其具有最大的电荷迁移率。在不使用可调参数的情况下计算得到的迁移率张量的绝对值与 Podzorov 等人的实验结果[Phys. Rev. Lett. 95, 226601 (2005)]非常吻合，并且具有正确的温度依赖性。通过动态无序确定的局域化长度和态密度进行了详细分析，并与光谱实验一致，提供了对电荷输运过程的整体描述。还研究了在动态无序建模中相关性的影响。
