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Mobility field and mobility temperature dependence in PC61BM: A kinetic Monte-Carlo study
University of Brasilia, Brazil.
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
University of Brasilia, Brazil.
Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 689, p. 74-81Article in journal (Refereed) Published
Abstract [en]

A study of electron mobility in a PCBM system is performed by means of analytical considerations and Kinetic Monte Carlo simulations. Orbital energies are calculated at the ZINDO level of theory and successively corrected considering contributions from permanent charges and polarization interactions. The relative importance of these environmental effects is analyzed in details, furthermore the predicted mobilities are compared with experimental results and similar simulations performed in C60. (C) 2017 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 2017. Vol. 689, p. 74-81
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Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-143064DOI: 10.1016/j.cplett.2017.10.011ISI: 000414089700012OAI: oai:DiVA.org:liu-143064DiVA: diva2:1159464
Note

Funding Agencies|CAPES; FAPDF [193.000.763/2015]; SeRC (Swedish e-Science Research Center); SNIC (Swedish National Infrastructure for Computing) [snic2015-1-420]; CNPq [304020/2016-8, 407682/2013-9]; FAP-DF [0193.001.062/2015, 193.001.284/2016]

Available from: 2017-11-22 Created: 2017-11-22 Last updated: 2017-11-22

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