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

Authors :
Sathish Kottravel
Mathieu Linares
Sven Stafström
Morten Steen Nørby
Riccardo Volpi
Source :
Volpi, R, Kottravel, S, Nørby, M S, Stafström, S & Linares, M 2016, ' Effect of Polarization on the Mobility of C 60 : A Kinetic Monte Carlo Study ', Journal of Chemical Theory and Computation, vol. 12, no. 2, pp. 812-824 . https://doi.org/10.1021/acs.jctc.5b00975
Publication Year :
2016
Publisher :
American Chemical Society (ACS), 2016.

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.

Details

ISSN :
15499626 and 15499618
Volume :
12
Database :
OpenAIRE
Journal :
Journal of Chemical Theory and Computation
Accession number :
edsair.doi.dedup.....d4816debaf45a41b99efc69edd9210a6
Full Text :
https://doi.org/10.1021/acs.jctc.5b00975