Quantum Transport Through Tunable Molecular Diodes

Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular compo...

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Autores principales: Obodo, Joshua Tobechukwu, Murat, Altynbek, Schwingenschlögl, Udo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5544735/
https://www.ncbi.nlm.nih.gov/pubmed/28779146
http://dx.doi.org/10.1038/s41598-017-07733-4
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author Obodo, Joshua Tobechukwu
Murat, Altynbek
Schwingenschlögl, Udo
author_facet Obodo, Joshua Tobechukwu
Murat, Altynbek
Schwingenschlögl, Udo
author_sort Obodo, Joshua Tobechukwu
collection PubMed
description Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications.
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spelling pubmed-55447352017-08-09 Quantum Transport Through Tunable Molecular Diodes Obodo, Joshua Tobechukwu Murat, Altynbek Schwingenschlögl, Udo Sci Rep Article Employing self-interaction corrected density functional theory combined with the non-equilibrium Green’s function method, we study the quantum transport through molecules with different numbers of phenyl (donor) and pyrimidinyl (acceptor) rings in order to evaluate the effects of the molecular composition on the transport properties. Excellent agreement with the results of recent experiments addressing the rectification behavior of molecular junctions is obtained, which demonstrates the potential of quantum transport simulations for designing high performance junctions by tuning the molecular specifications. Nature Publishing Group UK 2017-08-04 /pmc/articles/PMC5544735/ /pubmed/28779146 http://dx.doi.org/10.1038/s41598-017-07733-4 Text en © The Author(s) 2017 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
Obodo, Joshua Tobechukwu
Murat, Altynbek
Schwingenschlögl, Udo
Quantum Transport Through Tunable Molecular Diodes
title Quantum Transport Through Tunable Molecular Diodes
title_full Quantum Transport Through Tunable Molecular Diodes
title_fullStr Quantum Transport Through Tunable Molecular Diodes
title_full_unstemmed Quantum Transport Through Tunable Molecular Diodes
title_short Quantum Transport Through Tunable Molecular Diodes
title_sort quantum transport through tunable molecular diodes
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5544735/
https://www.ncbi.nlm.nih.gov/pubmed/28779146
http://dx.doi.org/10.1038/s41598-017-07733-4
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