We present a study of mobility field and temperature dependence for C60 with Kinetic Monte Carlo simulations. We propose a new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads to an energy correction for the single site energies and to an external reorganization happening after each hopping. The inclusion of polarization allows us to obtain a good agreement with experiments for both mobility field and temperature dependence.
CITATION STYLE
Volpi, R., Kottravel, S., Nørby, M. S., Stafström, S., & Linares, M. (2016). Effect of Polarization on the Mobility of C60: A Kinetic Monte Carlo Study. Journal of Chemical Theory and Computation, 12(2), 812–824. https://doi.org/10.1021/acs.jctc.5b00975
Mendeley helps you to discover research relevant for your work.