Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions

Handle URI:
http://hdl.handle.net/10754/599426
Title:
Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions
Authors:
Wu, Kunlin; Bai, Meilin; Sanvito, Stefano; Hou, Shimin
Abstract:
The transition voltage of three different asymmetric Au/poly(phenylene) thiol/Au molecular junctions in which the central molecule is either benzene thiol, biphenyl thiol, or terphenyl thiol is investigated by first-principles quantum transport simulations. For all the junctions, the calculated transition voltage at positive polarity is in quantitative agreement with the experimental values and shows weak dependence on alterations of the Au-phenyl contact. When compared to the strong coupling at the Au-S contact, which dominates the alignment of various molecular orbitals with respect to the electrode Fermi level, the coupling at the Au-phenyl contact produces only a weak perturbation. Therefore, variations of the Au-phenyl contact can only have a minor influence on the transition voltage. These findings not only provide an explanation to the uniformity in the transition voltages found for π-conjugated molecules measured with different experimental methods, but also demonstrate the advantage of transition voltage spectroscopy as a tool for determining the positions of molecular levels in molecular devices. © 2013 AIP Publishing LLC.
Citation:
Wu K, Bai M, Sanvito S, Hou S (2013) Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions. J Chem Phys 139: 194703. Available: http://dx.doi.org/10.1063/1.4830399.
Publisher:
AIP Publishing
Journal:
The Journal of Chemical Physics
KAUST Grant Number:
FIC/2010/08
Issue Date:
2013
DOI:
10.1063/1.4830399
PubMed ID:
24320340
Type:
Article
ISSN:
0021-9606
Sponsors:
This project was supported by the National Natural Science Foundation of China (Grant No. 61071012) and the MOST of China (Grant Nos. 2011CB933001 and 2013CB933404). S. S. thanks additional funding support from Science Foundation of Ireland (Grant No. 07/IN/I945), by KAUST (FIC/2010/08), and by CRANN.
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Full metadata record

DC FieldValue Language
dc.contributor.authorWu, Kunlinen
dc.contributor.authorBai, Meilinen
dc.contributor.authorSanvito, Stefanoen
dc.contributor.authorHou, Shiminen
dc.date.accessioned2016-02-28T05:50:54Zen
dc.date.available2016-02-28T05:50:54Zen
dc.date.issued2013en
dc.identifier.citationWu K, Bai M, Sanvito S, Hou S (2013) Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions. J Chem Phys 139: 194703. Available: http://dx.doi.org/10.1063/1.4830399.en
dc.identifier.issn0021-9606en
dc.identifier.pmid24320340en
dc.identifier.doi10.1063/1.4830399en
dc.identifier.urihttp://hdl.handle.net/10754/599426en
dc.description.abstractThe transition voltage of three different asymmetric Au/poly(phenylene) thiol/Au molecular junctions in which the central molecule is either benzene thiol, biphenyl thiol, or terphenyl thiol is investigated by first-principles quantum transport simulations. For all the junctions, the calculated transition voltage at positive polarity is in quantitative agreement with the experimental values and shows weak dependence on alterations of the Au-phenyl contact. When compared to the strong coupling at the Au-S contact, which dominates the alignment of various molecular orbitals with respect to the electrode Fermi level, the coupling at the Au-phenyl contact produces only a weak perturbation. Therefore, variations of the Au-phenyl contact can only have a minor influence on the transition voltage. These findings not only provide an explanation to the uniformity in the transition voltages found for π-conjugated molecules measured with different experimental methods, but also demonstrate the advantage of transition voltage spectroscopy as a tool for determining the positions of molecular levels in molecular devices. © 2013 AIP Publishing LLC.en
dc.description.sponsorshipThis project was supported by the National Natural Science Foundation of China (Grant No. 61071012) and the MOST of China (Grant Nos. 2011CB933001 and 2013CB933404). S. S. thanks additional funding support from Science Foundation of Ireland (Grant No. 07/IN/I945), by KAUST (FIC/2010/08), and by CRANN.en
dc.publisherAIP Publishingen
dc.titleQuantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctionsen
dc.typeArticleen
dc.identifier.journalThe Journal of Chemical Physicsen
dc.contributor.institutionPeking University, Beijing, Chinaen
dc.contributor.institutionTrinity College Dublin, Dublin, Irelanden
kaust.grant.numberFIC/2010/08en

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