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

• DOI: 10.1021/acs.jctc.5b00975
• Publication Date: 2016-01-19T19:29:40Z
• Authors: Riccardo Volpi; Sathish Kottravel; Morten Steen Nørby; Sven Stafström; Mathieu Linares
• Keywords: Kinetic Monte Carlo; Electron Mobility

We present a study of mobility field and temperature dependence for C60 with Kinetic Monte Carlo simulations. propose new scheme to take into account polarization effects in organic materials through atomic induced dipoles on nearby molecules. This leads an energy correction the single site energies external reorganization happening after each hopping. The inclusion allows us obtain good agreement experiments both dependence.