Dynamic disorder in molecular semiconductors: charge transport in two dimensions.
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.
Department of Chemistry and Centre of Scientific Computing, University of Warwick, CV4 7AL Coventry, United Kingdom. a.troisi@warwick.ac.uk
Alessandro
A
Troisi
D056004:Molecular Dynamics Simulation; D012666:Semiconductors