Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups

Abstract Charge transfer characteristics of single-molecule junctions at the nanoscale, and consequently, their thermoelectric properties can be dramatically tuned by chemical or conformational modification of side groups or anchoring groups. In this study, we used density functional theory (DFT) co...

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Autores principales:	Saeideh Ramezani Akbarabadi, Hamid Rahimpour Soleimani, Maysam Bagheri Tagani
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/075ed2218a5d43da8e192b3aa9b7bd82
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spelling	oai:doaj.org-article:075ed2218a5d43da8e192b3aa9b7bd822021-12-02T16:55:24ZSide-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups10.1038/s41598-021-88297-22045-2322https://doaj.org/article/075ed2218a5d43da8e192b3aa9b7bd822021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-88297-2https://doaj.org/toc/2045-2322Abstract Charge transfer characteristics of single-molecule junctions at the nanoscale, and consequently, their thermoelectric properties can be dramatically tuned by chemical or conformational modification of side groups or anchoring groups. In this study, we used density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) formalism in the linear response regime to examine the thermoelectric properties of a side-group-mediated anthracene molecule coupled to gold (Au) electrodes via anchoring groups. In order to provide a comparative inspection three different side groups, i.e. amine, nitro and methyl, in two different positions were considered for the functionalization of the molecule terminated with thiol or isocyanide anchoring groups. We showed that when the anchored molecule is perturbed with side group, the peaks of the transmission spectrum were shifted relative to the Fermi energy in comparison to the unperturbed molecule (i.e. without side group) leading to modified thermoelectric properties of the system. Particularly, in the thiol-terminated molecule the amine side group showed the greatest figure of merit in both positions which was suppressed by the change of side group position. However, in the isocyanide-terminated molecule the methyl side group attained the greatest thermoelectric efficiency where its magnitude was relatively robust to the change of side group position. In this way, different combinations of side groups and anchoring groups can improve or suppress thermopower and the figure of merit of the molecular junction depending on the interplay between charge donating/accepting nature of the functionals or their position.Saeideh Ramezani AkbarabadiHamid Rahimpour SoleimaniMaysam Bagheri TaganiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-18 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Saeideh Ramezani Akbarabadi Hamid Rahimpour Soleimani Maysam Bagheri Tagani Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups
description	Abstract Charge transfer characteristics of single-molecule junctions at the nanoscale, and consequently, their thermoelectric properties can be dramatically tuned by chemical or conformational modification of side groups or anchoring groups. In this study, we used density functional theory (DFT) combined with the non-equilibrium Green’s function (NEGF) formalism in the linear response regime to examine the thermoelectric properties of a side-group-mediated anthracene molecule coupled to gold (Au) electrodes via anchoring groups. In order to provide a comparative inspection three different side groups, i.e. amine, nitro and methyl, in two different positions were considered for the functionalization of the molecule terminated with thiol or isocyanide anchoring groups. We showed that when the anchored molecule is perturbed with side group, the peaks of the transmission spectrum were shifted relative to the Fermi energy in comparison to the unperturbed molecule (i.e. without side group) leading to modified thermoelectric properties of the system. Particularly, in the thiol-terminated molecule the amine side group showed the greatest figure of merit in both positions which was suppressed by the change of side group position. However, in the isocyanide-terminated molecule the methyl side group attained the greatest thermoelectric efficiency where its magnitude was relatively robust to the change of side group position. In this way, different combinations of side groups and anchoring groups can improve or suppress thermopower and the figure of merit of the molecular junction depending on the interplay between charge donating/accepting nature of the functionals or their position.
format	article
author	Saeideh Ramezani Akbarabadi Hamid Rahimpour Soleimani Maysam Bagheri Tagani
author_facet	Saeideh Ramezani Akbarabadi Hamid Rahimpour Soleimani Maysam Bagheri Tagani
author_sort	Saeideh Ramezani Akbarabadi
title	Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups
title_short	Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups
title_full	Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups
title_fullStr	Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups
title_full_unstemmed	Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups
title_sort	side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/075ed2218a5d43da8e192b3aa9b7bd82
work_keys_str_mv	AT saeidehramezaniakbarabadi sidegroupmediatedthermoelectricpropertiesofanthracenesinglemoleculejunctionwithanchoringgroups AT hamidrahimpoursoleimani sidegroupmediatedthermoelectricpropertiesofanthracenesinglemoleculejunctionwithanchoringgroups AT maysambagheritagani sidegroupmediatedthermoelectricpropertiesofanthracenesinglemoleculejunctionwithanchoringgroups
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Side-group-mediated thermoelectric properties of anthracene single-molecule junction with anchoring groups

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