Mobility field and mobility temperature dependence in PC61BM: A kinetic Monte-Carlo study

A study of electron mobility in a PCBM system is performed by means of analytical considerations and Kinetic Monte Carlo simulations. Orbital energies are calculated at the ZINDO level of theory and successively corrected considering contributions from permanent charges and polarization interactions. The relative importance of these environmental effects is analyzed in details, furthermore the predicted mobilities are compared with experimental results and similar simulations performed in C60. (C) 2017 Elsevier B.V. All rights reserved.