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Stationary polaron properties in organic crystalline semiconductors
Univ Brasilia, Brazil.
Univ Brasilia, Brazil.
Univ Brasilia, Brazil.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Univ Brasilia, Brazil.ORCID iD: 0000-0001-7468-2946
2019 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 5, p. 2727-2733Article in journal (Refereed) Published
Abstract [en]

Polarons play a crucial role in the charge transport mechanism when it comes to organic molecular crystals. The features of their underlying properties - mostly the ones that directly impact the yield of the net charge mobility - are still not completely understood. Here, a two-dimensional Holstein-Peierls model is employed to numerically describe the stationary polaron properties in organic semiconductors at a molecular scale. Our computational protocol yields model parameters that accurately characterize the formation and stability of polarons in ordered and disordered oligoacene-like crystals. The results show that the interplay between the intramolecular (Holstein) and intermolecular (Peierls) electron-lattice interactions critically impacts the polaron stability. Such an interplay can produce four distinct quasi-particle solutions: free-like electrons, metastable polarons, and small and large polarons. The latter governs the charge transport in organic crystalline semiconductors. Regarding disordered lattices, the model takes into account two modes of static disorder. Interestingly, the results show that intramolecular disorder is always unfavorable to the formation of polarons whereas intermolecular disorder may favor the polaron generation in regimes below a threshold for the electronic transfer integral strength.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2019. Vol. 21, no 5, p. 2727-2733
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URN: urn:nbn:se:liu:diva-156106DOI: 10.1039/c8cp06915hISI: 000461667900052PubMedID: 30664136OAI: oai:DiVA.org:liu-156106DiVA, id: diva2:1302130
Note

Funding Agencies|CNPq; CAPES; FAP-DF; CENAPAD-SP; Brazilian Ministry of Planning, Development and Management [005/2016 DIPLA, 11/2016 SEST]; DPGU - Brazilian Union [066/2016]; FAP-DF [0193.001. 511/2017, 0193.001766/2017]

Available from: 2019-04-03 Created: 2019-04-03 Last updated: 2019-06-27

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  • apa
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