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Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends
We present molecular dynamics simulations of a ternary blend of P3HT, PCBM and P3HT-grafted silica nanoparticles (SiNP) for applications in polymer-based solar cells. Using coarse-grained models, we study the effect of SiNP on the spatial arrangement of PCBM in P3HT. Our results suggest that additio...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5024111/ https://www.ncbi.nlm.nih.gov/pubmed/27628895 http://dx.doi.org/10.1038/srep33219 |
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author | Garg, Mohit Padmanabhan, Venkat |
author_facet | Garg, Mohit Padmanabhan, Venkat |
author_sort | Garg, Mohit |
collection | PubMed |
description | We present molecular dynamics simulations of a ternary blend of P3HT, PCBM and P3HT-grafted silica nanoparticles (SiNP) for applications in polymer-based solar cells. Using coarse-grained models, we study the effect of SiNP on the spatial arrangement of PCBM in P3HT. Our results suggest that addition of SiNP not only alters the morphology of PCBM clusters but also improves the crystallinity of P3HT. We exploit the property of grafted SiNP to self-assemble into a variety of anisotropic structures and the tendency of PCBM to preferentially adhere to SiNP surface, due to favorable interactions, to achieve morphologies with desirable characteristics for the active layer, including domain size, crystallinity of P3HT, and elimination of isolated islands of PCBM. As the concentration of SiNP increases, the number of isolated PCBM molecules decreases, which in turn improves the crystallinity of P3HT domains. We also observe that by tuning the grafting parameters of SiNP, it is possible to achieve structures ranging from cylindrical to sheets to highly interconnected network of strings. The changes brought about by addition of SiNP shows a promising potential to improve the performance of these materials when used as active layers in organic photovoltaics. |
format | Online Article Text |
id | pubmed-5024111 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2016 |
publisher | Nature Publishing Group |
record_format | MEDLINE/PubMed |
spelling | pubmed-50241112016-09-20 Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends Garg, Mohit Padmanabhan, Venkat Sci Rep Article We present molecular dynamics simulations of a ternary blend of P3HT, PCBM and P3HT-grafted silica nanoparticles (SiNP) for applications in polymer-based solar cells. Using coarse-grained models, we study the effect of SiNP on the spatial arrangement of PCBM in P3HT. Our results suggest that addition of SiNP not only alters the morphology of PCBM clusters but also improves the crystallinity of P3HT. We exploit the property of grafted SiNP to self-assemble into a variety of anisotropic structures and the tendency of PCBM to preferentially adhere to SiNP surface, due to favorable interactions, to achieve morphologies with desirable characteristics for the active layer, including domain size, crystallinity of P3HT, and elimination of isolated islands of PCBM. As the concentration of SiNP increases, the number of isolated PCBM molecules decreases, which in turn improves the crystallinity of P3HT domains. We also observe that by tuning the grafting parameters of SiNP, it is possible to achieve structures ranging from cylindrical to sheets to highly interconnected network of strings. The changes brought about by addition of SiNP shows a promising potential to improve the performance of these materials when used as active layers in organic photovoltaics. Nature Publishing Group 2016-09-15 /pmc/articles/PMC5024111/ /pubmed/27628895 http://dx.doi.org/10.1038/srep33219 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Article Garg, Mohit Padmanabhan, Venkat Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends |
title | Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends |
title_full | Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends |
title_fullStr | Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends |
title_full_unstemmed | Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends |
title_short | Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends |
title_sort | addition of p3ht-grafted silica nanoparticles improves bulk-heterojunction morphology in p3ht-pcbm blends |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5024111/ https://www.ncbi.nlm.nih.gov/pubmed/27628895 http://dx.doi.org/10.1038/srep33219 |
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