Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility

Hdl Handle:
http://hdl.handle.net/10034/620708
Title:
Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility
Authors:
Manjoj Gali, Sai; D'Avino, Gabriele; Aurel, Philippe; Han, Guangchao; Yi, Yuanping; Papadopoulos, Theodoros A.; Coropceanu, Veaceslav; Bredas, Jean-Luc; Hadziiannou, Georges; Muccioli, Luca
Abstract:
We present a computational approach to model hole transport in an amorphous semiconducting fluorene-triphenylamine copolymer (TFB), which is based on the combination of molecular dynamics to predict the morphology of the oligomeric system and Kinetic Monte Carlo (KMC), parameterized with quantum chemistry calculations, to simulate hole transport. Carrying out a systematic comparison with available experimental results, we discuss the role that different transport parameters play in the KMC simulation and in particular the dynamic nature of positional and energetic disorder on the temperature and electric field dependence of charge mobility. It emerges that a semi-quantitative agreement with experiments is found only when the dynamic nature of the disorder is taken into account. This study establishes a clear link between microscopic quantities and macroscopic hole mobility for TFB and provides substantial evidence of the importance of incorporating fluctuations, at the molecular level, to obtain results that are in good agreement with temperature and electric field-dependent experimental mobilities. Our work makes a step forward towards the application of nanoscale theoretical schemes as a tool for predictive material screening.
Affiliation:
University of Bologna; University of Chester; Georgia Institute of Technology
Citation:
Manoj Gali, S., et al. (2017). Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility. The Journal of Chemical Physics, 147(13), 134904. https://doi.org/10.1063/1.4996969
Publisher:
American Institute of Physics
Journal:
The Journal of Chemical Physics
Publication Date:
3-Oct-2017
URI:
http://hdl.handle.net/10034/620708
DOI:
10.1063/1.4996969
Additional Links:
http://aip.scitation.org/doi/full/10.1063/1.4996969
Type:
Article
Language:
en
EISSN:
1089-7690
Appears in Collections:
Natural Sciences

Full metadata record

DC FieldValue Language
dc.contributor.authorManjoj Gali, Saien
dc.contributor.authorD'Avino, Gabrieleen
dc.contributor.authorAurel, Philippeen
dc.contributor.authorHan, Guangchaoen
dc.contributor.authorYi, Yuanpingen
dc.contributor.authorPapadopoulos, Theodoros A.en
dc.contributor.authorCoropceanu, Veaceslaven
dc.contributor.authorBredas, Jean-Lucen
dc.contributor.authorHadziiannou, Georgesen
dc.contributor.authorMuccioli, Lucaen
dc.date.accessioned2017-11-03T15:51:15Z-
dc.date.available2017-11-03T15:51:15Z-
dc.date.issued2017-10-03-
dc.identifier.citationManoj Gali, S., et al. (2017). Energetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobility. The Journal of Chemical Physics, 147(13), 134904. https://doi.org/10.1063/1.4996969en
dc.identifier.doi10.1063/1.4996969-
dc.identifier.urihttp://hdl.handle.net/10034/620708-
dc.description.abstractWe present a computational approach to model hole transport in an amorphous semiconducting fluorene-triphenylamine copolymer (TFB), which is based on the combination of molecular dynamics to predict the morphology of the oligomeric system and Kinetic Monte Carlo (KMC), parameterized with quantum chemistry calculations, to simulate hole transport. Carrying out a systematic comparison with available experimental results, we discuss the role that different transport parameters play in the KMC simulation and in particular the dynamic nature of positional and energetic disorder on the temperature and electric field dependence of charge mobility. It emerges that a semi-quantitative agreement with experiments is found only when the dynamic nature of the disorder is taken into account. This study establishes a clear link between microscopic quantities and macroscopic hole mobility for TFB and provides substantial evidence of the importance of incorporating fluctuations, at the molecular level, to obtain results that are in good agreement with temperature and electric field-dependent experimental mobilities. Our work makes a step forward towards the application of nanoscale theoretical schemes as a tool for predictive material screening.en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.urlhttp://aip.scitation.org/doi/full/10.1063/1.4996969en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectCharge transport in amorphous polymersen
dc.subjectMonte Carlo modellingen
dc.subjectHole mobilityen
dc.subjectDensity Functional Theory (DFT)en
dc.titleEnergetic fluctuations in amorphous semiconducting polymers: Impact on charge-carrier mobilityen
dc.typeArticleen
dc.identifier.eissn1089-7690-
dc.contributor.departmentUniversity of Bologna; University of Chester; Georgia Institute of Technologyen
dc.identifier.journalThe Journal of Chemical Physicsen
dc.date.accepted2017-09-13-
or.grant.openaccessYesen
rioxxterms.funderEuropean Union Horizon 2020en
rioxxterms.identifier.projectRO1en
rioxxterms.versionAMen
rioxxterms.licenseref.startdate2018-10-03-
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