Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality

Abstract Organic nanofibers have found various applications in optoelectronic devices. In such devices, exciton diffusion is a major aspect concerning their efficiency. In the case of singlet excitons, Förster transfer is the mechanism responsible for this process. Temperature and morphology are fac...

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Autores principales:	Leonardo Evaristo de Sousa, Demétrio Antônio da Silva Filho, Rafael Timóteo de Sousa, Pedro Henrique de Oliveira Neto
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2018
Materias:	Exciton Diffusion Organic Nanofibers Kinetic Monte Carlo (KMC) Diffusion Length Average Intermolecular Distance Medicine R Science Q
Acceso en línea:	https://doaj.org/article/621928e513944bc7b13734a6b3f25cc1
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spelling	oai:doaj.org-article:621928e513944bc7b13734a6b3f25cc12021-12-02T15:08:56ZExciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality10.1038/s41598-018-32232-52045-2322https://doaj.org/article/621928e513944bc7b13734a6b3f25cc12018-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-018-32232-5https://doaj.org/toc/2045-2322Abstract Organic nanofibers have found various applications in optoelectronic devices. In such devices, exciton diffusion is a major aspect concerning their efficiency. In the case of singlet excitons, Förster transfer is the mechanism responsible for this process. Temperature and morphology are factors known to influence exciton diffusion but are not explicitly considered in the expressions for the Förster rate. In this work, we employ a Kinetic Monte Carlo (KMC) model to investigate singlet exciton diffusion in para-hexaphenyl (P6P) and α-sexithiophene (6T) nanofibers. Building from previous experimental and theoretical studies that managed to obtain temperature dependent values for Förster radii, exciton average lifetimes and intermolecular distances, our model is able to indicate how these parameters translate into diffusion coefficients and diffusion lengths. Our results indicate that these features strongly depend on the coordination number in the material. Furthermore, we show how all these features influence the emitted light color in systems composed of alternating layers of P6P and 6T. Finally, we present evidence that the distribution of exciton displacements may result in overestimation of diffusion lengths in experimental setups.Leonardo Evaristo de SousaDemétrio Antônio da Silva FilhoRafael Timóteo de SousaPedro Henrique de Oliveira NetoNature PortfolioarticleExciton DiffusionOrganic NanofibersKinetic Monte Carlo (KMC)Diffusion LengthAverage Intermolecular DistanceMedicineRScienceQENScientific Reports, Vol 8, Iss 1, Pp 1-7 (2018)
institution	DOAJ
collection	DOAJ
language	EN
topic	Exciton Diffusion Organic Nanofibers Kinetic Monte Carlo (KMC) Diffusion Length Average Intermolecular Distance Medicine R Science Q
spellingShingle	Exciton Diffusion Organic Nanofibers Kinetic Monte Carlo (KMC) Diffusion Length Average Intermolecular Distance Medicine R Science Q Leonardo Evaristo de Sousa Demétrio Antônio da Silva Filho Rafael Timóteo de Sousa Pedro Henrique de Oliveira Neto Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality
description	Abstract Organic nanofibers have found various applications in optoelectronic devices. In such devices, exciton diffusion is a major aspect concerning their efficiency. In the case of singlet excitons, Förster transfer is the mechanism responsible for this process. Temperature and morphology are factors known to influence exciton diffusion but are not explicitly considered in the expressions for the Förster rate. In this work, we employ a Kinetic Monte Carlo (KMC) model to investigate singlet exciton diffusion in para-hexaphenyl (P6P) and α-sexithiophene (6T) nanofibers. Building from previous experimental and theoretical studies that managed to obtain temperature dependent values for Förster radii, exciton average lifetimes and intermolecular distances, our model is able to indicate how these parameters translate into diffusion coefficients and diffusion lengths. Our results indicate that these features strongly depend on the coordination number in the material. Furthermore, we show how all these features influence the emitted light color in systems composed of alternating layers of P6P and 6T. Finally, we present evidence that the distribution of exciton displacements may result in overestimation of diffusion lengths in experimental setups.
format	article
author	Leonardo Evaristo de Sousa Demétrio Antônio da Silva Filho Rafael Timóteo de Sousa Pedro Henrique de Oliveira Neto
author_facet	Leonardo Evaristo de Sousa Demétrio Antônio da Silva Filho Rafael Timóteo de Sousa Pedro Henrique de Oliveira Neto
author_sort	Leonardo Evaristo de Sousa
title	Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality
title_short	Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality
title_full	Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality
title_fullStr	Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality
title_full_unstemmed	Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality
title_sort	exciton diffusion in organic nanofibers: a monte carlo study on the effects of temperature and dimensionality
publisher	Nature Portfolio
publishDate	2018
url	https://doaj.org/article/621928e513944bc7b13734a6b3f25cc1
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Exciton Diffusion in Organic Nanofibers: A Monte Carlo Study on the Effects of Temperature and Dimensionality

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