Effect of Polarization on the Mobility of C60: A Kinetic Monte Carlo Study

Journal of Chemical Theory and Computation
Riccardo VolpiMathieu Linares

Abstract

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.

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Citations

Jul 16, 2016·Physical Chemistry Chemical Physics : PCCP·Nanna Holmgaard ListJacob Kongsted
Aug 27, 2016·ACS Applied Materials & Interfaces·Riccardo VolpiMathieu Linares
Aug 26, 2017·Physical Chemistry Chemical Physics : PCCP·Riccardo VolpiMathieu Linares
Mar 21, 2017·Journal of Computational Chemistry·Riccardo Volpi, Mathieu Linares
Mar 4, 2019·Journal of Molecular Modeling·Wiliam F da CunhaPedro H de Oliveira Neto
Jan 9, 2019·Journal of the American Chemical Society·Elisa Collado-FregosoDieter Neher

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