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Computational engineering of low bandgap copolymers

We present a conceptual approach to low bandgap copolymers, in which we clarify the physical parameters which control the optical bandgap, develop a fundamental understanding of bandgap tuning, unify the terminology, and outline the minimum requirements for accurate prediction of polymer bandgaps fr...

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Autores principales: Wykes, Michael, Milián-Medina, Begoña, Gierschner, Johannes
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3982580/
https://www.ncbi.nlm.nih.gov/pubmed/24790963
http://dx.doi.org/10.3389/fchem.2013.00035
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author Wykes, Michael
Milián-Medina, Begoña
Gierschner, Johannes
author_facet Wykes, Michael
Milián-Medina, Begoña
Gierschner, Johannes
author_sort Wykes, Michael
collection PubMed
description We present a conceptual approach to low bandgap copolymers, in which we clarify the physical parameters which control the optical bandgap, develop a fundamental understanding of bandgap tuning, unify the terminology, and outline the minimum requirements for accurate prediction of polymer bandgaps from those of finite length oligomers via extrapolation. We then test the predictive power of several popular hybrid and long-range corrected (LC) DFT functionals when applied to this task by careful comparison to experimental studies of homo- and co-oligomer series. These tests identify offset-corrected M06HF, with 100% HF exchange, as a useful alternative to the poor performance of tested hybrid and LC functionals with lower fractions of HF exchange (B3LYP, CAM-B3LYP, optimally-tuned LC-BLYP, BHLYP), which all significantly overestimate changes in bandgap as a function of system size.
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spelling pubmed-39825802014-04-30 Computational engineering of low bandgap copolymers Wykes, Michael Milián-Medina, Begoña Gierschner, Johannes Front Chem Chemistry We present a conceptual approach to low bandgap copolymers, in which we clarify the physical parameters which control the optical bandgap, develop a fundamental understanding of bandgap tuning, unify the terminology, and outline the minimum requirements for accurate prediction of polymer bandgaps from those of finite length oligomers via extrapolation. We then test the predictive power of several popular hybrid and long-range corrected (LC) DFT functionals when applied to this task by careful comparison to experimental studies of homo- and co-oligomer series. These tests identify offset-corrected M06HF, with 100% HF exchange, as a useful alternative to the poor performance of tested hybrid and LC functionals with lower fractions of HF exchange (B3LYP, CAM-B3LYP, optimally-tuned LC-BLYP, BHLYP), which all significantly overestimate changes in bandgap as a function of system size. Frontiers Media S.A. 2013-12-13 /pmc/articles/PMC3982580/ /pubmed/24790963 http://dx.doi.org/10.3389/fchem.2013.00035 Text en Copyright © 2013 Wykes, Milián-Medina and Gierschner. http://creativecommons.org/licenses/by/3.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Wykes, Michael
Milián-Medina, Begoña
Gierschner, Johannes
Computational engineering of low bandgap copolymers
title Computational engineering of low bandgap copolymers
title_full Computational engineering of low bandgap copolymers
title_fullStr Computational engineering of low bandgap copolymers
title_full_unstemmed Computational engineering of low bandgap copolymers
title_short Computational engineering of low bandgap copolymers
title_sort computational engineering of low bandgap copolymers
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3982580/
https://www.ncbi.nlm.nih.gov/pubmed/24790963
http://dx.doi.org/10.3389/fchem.2013.00035
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