Charge carrier mobility of disordered organic semiconductors with correlated energetic and spatial disorder.

Low charge carrier mobility is one key factor limiting the performance and applicability of devices based on organic semiconductors. Theoretical studies on mobility using the kinetic Monte Carlo or master equation are mainly based on a Gaussian energetic disorder and regular cubic lattices. The dependence of mobility on the electric field, temperature and charge carrier density is well studied for the Gaussian disorder model. In this work, we investigate the influence of spatially correlated site energies and spatial disorder in the lattice sites on the mobility using kinetic Monte Carlo simulations. Our analysis is based on both a regular cubic and a non-cubic Voronoi lattice. The latter is used to include spatial disorder in order to study its influence on the mobility for amorphous organic materials. Our results show that charge carrier mobility is strongly influenced by correlations in the site energies. Strong correlations even invert the field dependence of the mobility as observed experimentally in semi-crystalline polymers such as P3HT. Evaluation of local currents between localized states reveals the formation of current filaments with increasing correlation. Furthermore, the influence of the electric field and the energy landscape on the transport energy is studied by evaluation of active sites. A strong correlation between the transport energy, filaments in the local currents and the charge carrier mobility is observed. Our studies on the spatial disorder model do not indicate an inversion of the field dependence as observed by other researchers. The negative field-dependence in semi-crystalline materials may be explained by a higher correlation in the site energies as shown in a strongly correlated energetic landscape.