Quantum Transport Through Tunable Molecular Diodes

Abstract 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 molecu...

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Autores principales:	Joshua Tobechukwu Obodo, Altynbek Murat, Udo Schwingenschlögl
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/36743e54fcf6465eb4f88f3675ae2066
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spelling	oai:doaj.org-article:36743e54fcf6465eb4f88f3675ae20662021-12-02T11:52:57ZQuantum Transport Through Tunable Molecular Diodes10.1038/s41598-017-07733-42045-2322https://doaj.org/article/36743e54fcf6465eb4f88f3675ae20662017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-07733-4https://doaj.org/toc/2045-2322Abstract 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.Joshua Tobechukwu ObodoAltynbek MuratUdo SchwingenschlöglNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-6 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Joshua Tobechukwu Obodo Altynbek Murat Udo Schwingenschlögl Quantum Transport Through Tunable Molecular Diodes
description	Abstract 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.
format	article
author	Joshua Tobechukwu Obodo Altynbek Murat Udo Schwingenschlögl
author_facet	Joshua Tobechukwu Obodo Altynbek Murat Udo Schwingenschlögl
author_sort	Joshua Tobechukwu Obodo
title	Quantum Transport Through Tunable Molecular Diodes
title_short	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_sort	quantum transport through tunable molecular diodes
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/36743e54fcf6465eb4f88f3675ae2066
work_keys_str_mv	AT joshuatobechukwuobodo quantumtransportthroughtunablemoleculardiodes AT altynbekmurat quantumtransportthroughtunablemoleculardiodes AT udoschwingenschlogl quantumtransportthroughtunablemoleculardiodes
_version_	1718394917784387584

Quantum Transport Through Tunable Molecular Diodes

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