Mobility field and mobility temperature dependence in PC 61BM: A kinetic Monte-Carlo study

摘要

Graphical abstractDisplay OmittedHighlights?A Kinetic Monte Carlo (KMC) approach with a molecular description to study the electron mobility in PC61BM.?Importance of environmental effects by comparison of our predictions with experimental results.?Morphology-property relationship, correlation between the carbonyl group of the PCBM molecule and the LUMO energy.AbstractA 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