Effect of Polarization on the Mobility of C60 : A Kinetic Monte Carlo Study
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2016 |
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| Erschienen: |
2016 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:12 |
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| Enthalten in: |
Journal of chemical theory and computation - 12(2016), 2 vom: 09. Feb., Seite 812-24 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Volpi, Riccardo [VerfasserIn] |
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| Links: |
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| Themen: |
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| Anmerkungen: |
Date Completed 07.06.2016 Date Revised 09.02.2016 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1021/acs.jctc.5b00975 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM256605815 |
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| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
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| 700 | 1 | |a Nørby, Morten Steen |e verfasserin |4 aut | |
| 700 | 1 | |a Stafström, Sven |e verfasserin |4 aut | |
| 700 | 1 | |a Linares, Mathieu |e verfasserin |4 aut | |
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