Literature DB >> 26784389

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

Riccardo Volpi1, Sathish Kottravel2, Morten Steen Nørby1,3, Sven Stafström1, Mathieu Linares1,4.   

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.

Year:  2016        PMID: 26784389     DOI: 10.1021/acs.jctc.5b00975

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN: 1549-9618            Impact factor:   6.006


  1 in total

1.  Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell.

Authors:  Junxian Chen; Qingyu Liu; Hao Li; Zhigang Zhao; Zhiyun Lu; Yan Huang; Dingguo Xu
Journal:  Front Chem       Date:  2018-06-04       Impact factor: 5.221

  1 in total

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