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Strategies for Enhancing the Dielectric Constant of Organic Materials
[Image: see text] High dielectric constant organic semiconductors, often obtained by the use of ethylene glycol (EG) side chains, have gained attention in recent years in the efforts of improving the device performance for various applications. Dielectric constant enhancements due to EGs have been d...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9677499/ https://www.ncbi.nlm.nih.gov/pubmed/36425002 http://dx.doi.org/10.1021/acs.jpcc.2c05682 |
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author | Sami, Selim Alessandri, Riccardo W. Wijaya, Jeff B. Grünewald, Fabian de Vries, Alex H. Marrink, Siewert J. Broer, Ria Havenith, Remco W. A. |
author_facet | Sami, Selim Alessandri, Riccardo W. Wijaya, Jeff B. Grünewald, Fabian de Vries, Alex H. Marrink, Siewert J. Broer, Ria Havenith, Remco W. A. |
author_sort | Sami, Selim |
collection | PubMed |
description | [Image: see text] High dielectric constant organic semiconductors, often obtained by the use of ethylene glycol (EG) side chains, have gained attention in recent years in the efforts of improving the device performance for various applications. Dielectric constant enhancements due to EGs have been demonstrated extensively, but various effects, such as the choice of the particular molecule and the frequency and temperature regime, that determine the extent of this enhancement require further understanding. In this work, we study these effects by means of polarizable molecular dynamics simulations on a carefully selected set of fullerene derivatives with EG side chains. The selection allows studying the dielectric response in terms of both the number and length of EG chains and also the choice of the group connecting the fullerene to the EG chain. The computed time- and frequency-dependent dielectric responses reveal that the experimentally observed rise of the dielectric constant within the kilo/megahertz regime for some molecules is likely due to the highly stretched dielectric response of the EGs: the initial sharp increase over the first few nanoseconds is followed by a smaller but persistent increase in the range of microseconds. Additionally, our computational protocol allows the separation of different factors that contribute to the overall dielectric constant, providing insights to make several molecular design guides for future organic materials in order to enhance their dielectric constant further. |
format | Online Article Text |
id | pubmed-9677499 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-96774992022-11-22 Strategies for Enhancing the Dielectric Constant of Organic Materials Sami, Selim Alessandri, Riccardo W. Wijaya, Jeff B. Grünewald, Fabian de Vries, Alex H. Marrink, Siewert J. Broer, Ria Havenith, Remco W. A. J Phys Chem C Nanomater Interfaces [Image: see text] High dielectric constant organic semiconductors, often obtained by the use of ethylene glycol (EG) side chains, have gained attention in recent years in the efforts of improving the device performance for various applications. Dielectric constant enhancements due to EGs have been demonstrated extensively, but various effects, such as the choice of the particular molecule and the frequency and temperature regime, that determine the extent of this enhancement require further understanding. In this work, we study these effects by means of polarizable molecular dynamics simulations on a carefully selected set of fullerene derivatives with EG side chains. The selection allows studying the dielectric response in terms of both the number and length of EG chains and also the choice of the group connecting the fullerene to the EG chain. The computed time- and frequency-dependent dielectric responses reveal that the experimentally observed rise of the dielectric constant within the kilo/megahertz regime for some molecules is likely due to the highly stretched dielectric response of the EGs: the initial sharp increase over the first few nanoseconds is followed by a smaller but persistent increase in the range of microseconds. Additionally, our computational protocol allows the separation of different factors that contribute to the overall dielectric constant, providing insights to make several molecular design guides for future organic materials in order to enhance their dielectric constant further. American Chemical Society 2022-10-10 2022-11-17 /pmc/articles/PMC9677499/ /pubmed/36425002 http://dx.doi.org/10.1021/acs.jpcc.2c05682 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Sami, Selim Alessandri, Riccardo W. Wijaya, Jeff B. Grünewald, Fabian de Vries, Alex H. Marrink, Siewert J. Broer, Ria Havenith, Remco W. A. Strategies for Enhancing the Dielectric Constant of Organic Materials |
title | Strategies for
Enhancing the Dielectric Constant of
Organic Materials |
title_full | Strategies for
Enhancing the Dielectric Constant of
Organic Materials |
title_fullStr | Strategies for
Enhancing the Dielectric Constant of
Organic Materials |
title_full_unstemmed | Strategies for
Enhancing the Dielectric Constant of
Organic Materials |
title_short | Strategies for
Enhancing the Dielectric Constant of
Organic Materials |
title_sort | strategies for
enhancing the dielectric constant of
organic materials |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9677499/ https://www.ncbi.nlm.nih.gov/pubmed/36425002 http://dx.doi.org/10.1021/acs.jpcc.2c05682 |
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