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Polaron Diffusion in Pentathienoacene Crystals

Molecular crystals have been used as prototypes for studying the energetic and dynamic properties of charge carriers in organic electronics. The growing interest in oligoacenes and fused-ring oligothiophenes in the last two decades is due, in particular, to the success achieved in conceiving pentace...

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Autores principales: Pereira, Marcelo Lopes, Sousa, Rafael Timóteo, Giozza, William Ferreira, Ribeiro, Luiz Antonio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7203253/
https://www.ncbi.nlm.nih.gov/pubmed/32376906
http://dx.doi.org/10.1038/s41598-020-63699-w
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author Pereira, Marcelo Lopes
Sousa, Rafael Timóteo
Giozza, William Ferreira
Ribeiro, Luiz Antonio
author_facet Pereira, Marcelo Lopes
Sousa, Rafael Timóteo
Giozza, William Ferreira
Ribeiro, Luiz Antonio
author_sort Pereira, Marcelo Lopes
collection PubMed
description Molecular crystals have been used as prototypes for studying the energetic and dynamic properties of charge carriers in organic electronics. The growing interest in oligoacenes and fused-ring oligothiophenes in the last two decades is due, in particular, to the success achieved in conceiving pentacene-based organic photovoltaic devices. In the present work, a one-dimensional Holstein-Peierls model is designed to study the temperature-dependent polaron transport in pentathienoacene (PTA) lattices. The tight-binding Hamiltonian employed here takes into account intra and intermolecular electron-lattice interactions. Results reveal that polarons in PTAs can be stable structures even at high temperatures, about 400 K. During the dynamical process, these charge carriers present a typical 1D random walk diffusive motion with a low activation energy of 13 meV and a room temperature diffusivity constant of 1.07 × 10(−3) cm(2) s(−1). Importantly, these critical values for the polaron diffusion and activation energy are related to the choice of model parameters, which are adopted to describe pristine lattices.
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spelling pubmed-72032532020-05-15 Polaron Diffusion in Pentathienoacene Crystals Pereira, Marcelo Lopes Sousa, Rafael Timóteo Giozza, William Ferreira Ribeiro, Luiz Antonio Sci Rep Article Molecular crystals have been used as prototypes for studying the energetic and dynamic properties of charge carriers in organic electronics. The growing interest in oligoacenes and fused-ring oligothiophenes in the last two decades is due, in particular, to the success achieved in conceiving pentacene-based organic photovoltaic devices. In the present work, a one-dimensional Holstein-Peierls model is designed to study the temperature-dependent polaron transport in pentathienoacene (PTA) lattices. The tight-binding Hamiltonian employed here takes into account intra and intermolecular electron-lattice interactions. Results reveal that polarons in PTAs can be stable structures even at high temperatures, about 400 K. During the dynamical process, these charge carriers present a typical 1D random walk diffusive motion with a low activation energy of 13 meV and a room temperature diffusivity constant of 1.07 × 10(−3) cm(2) s(−1). Importantly, these critical values for the polaron diffusion and activation energy are related to the choice of model parameters, which are adopted to describe pristine lattices. Nature Publishing Group UK 2020-05-06 /pmc/articles/PMC7203253/ /pubmed/32376906 http://dx.doi.org/10.1038/s41598-020-63699-w Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Pereira, Marcelo Lopes
Sousa, Rafael Timóteo
Giozza, William Ferreira
Ribeiro, Luiz Antonio
Polaron Diffusion in Pentathienoacene Crystals
title Polaron Diffusion in Pentathienoacene Crystals
title_full Polaron Diffusion in Pentathienoacene Crystals
title_fullStr Polaron Diffusion in Pentathienoacene Crystals
title_full_unstemmed Polaron Diffusion in Pentathienoacene Crystals
title_short Polaron Diffusion in Pentathienoacene Crystals
title_sort polaron diffusion in pentathienoacene crystals
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7203253/
https://www.ncbi.nlm.nih.gov/pubmed/32376906
http://dx.doi.org/10.1038/s41598-020-63699-w
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