← Back to Search
The Low-bias Conducting Mechanism Of Single-molecule Junctions Constructed With Methylsulfide Linker Groups And Gold Electrodes.
Ming-lang Wang, Y. Wang, S. Sanvito, S. Hou
Published 2017 · Chemistry, Medicine
Download PDFAnalyze on Scholarcy
The atomic structure and electronic transport properties of two types of molecular junctions, in which a series of saturated and conjugated molecules are symmetrically connected to gold electrodes through methylsulfide groups, are investigated using the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that the low-bias junction conductance is determined by the electronic tunneling between the two Au-S donor-acceptor bonds formed at the molecule-electrode interfaces. For alkanes with 4, 6, and 8 carbon atoms in the chain, the Au-S bonds moderately couple with the σ-type frontier molecular orbitals of the alkane backbone and thus prefer to be coplanar with the alkane backbone in the junction. This results in an exponential decrease of the junction conductance as a function of the number of methylene groups. In contrast, the Au-S bonds couple strongly with the π-type orbitals of the 1,4'-bis(methylsulfide)benzene and 4,4'-bis(methylsulfide)biphenyl molecules and thus tend to be perpendicular to the neighboring benzene rings, leading to the rather large junction conductance. Our findings contribute to the understanding of the low-bias conducting mechanism and facilitate the design of molecular electronic devices with methylsulfide groups and gold electrodes.
This paper references
Dissecting contact mechanics from quantum interference in single-molecule junctions of stilbene derivatives.
S. Aradhya (2012)
Importance of direct metal-π coupling in electronic transport through conjugated single-molecule junctions.
J. Meisner (2012)
Generalized Gradient Approximation Made Simple.
Quantum soldering of individual quantum dots.
X. Roy (2012)
Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport.
C. Toher (2007)
Efficient pseudopotentials for plane-wave calculations.
Measurement of Single-Molecule Resistance by Repeated Formation of Molecular Junctions
B. Xu (2003)
Electron Transport in Butane Molecular Wires with Different Anchoring Groups Containing N, S, and P: A First Principles Study
X. Feng (2009)
High-Conductance Pathways in Ring-Strained Disilanes by Way of Direct σ-Si-Si to Au Coordination.
Nathaniel T. Kim (2016)
First-principles based matrix Green's function approach to molecular electronic devices: general formalism
Yongqiang Xue (2002)
Tuning Conductance in π-σ-π Single-Molecule Wires.
Timothy A Su (2016)
Conductive molecular silicon.
R. S. Klausen (2012)
Formation and evolution of single-molecule junctions.
M. Kamenetska (2009)
Incorporating single molecules into electrical circuits. The role of the chemical anchoring group.
E. Leary (2015)
Analysis on the contribution of molecular orbitals to the conductance of molecular electronic devices.
R. Li (2006)
Molecular-Scale Electronics: From Concept to Function.
D. Xiang (2016)
Probing the conductance superposition law in single-molecule circuits with parallel paths
H. Vázquez (2012)
An accurate and efficient self-consistent approach for calculating electron transport through molecular electronic devices: including the corrections of electrodes
J. Zhang (2005)
Impact of molecular symmetry on single-molecule conductance.
Emma J. Dell (2013)
Structure-Property Relationships in Atomic-Scale Junctions: Histograms and Beyond.
M. Hybertsen (2016)
A single-molecule potentiometer.
J. Meisner (2011)
Predictive DFT-based approaches to charge and spin transport in single-molecule junctions and two-dimensional materials: successes and challenges.
S. Y. Quek (2014)
Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions
M. Strange (2011)
Electronic transport and mechanical stability of carboxyl linked single-molecule junctions.
Seokhoon Ahn (2012)
Microscopic study of electrical transport through individual molecules with metallic contacts. I. Band lineup, voltage drop, and high-field transport
Yongqiang Xue (2003)
Mapping the Transmission Functions of Single-Molecule Junctions.
B. Capozzi (2016)
A corrected NEGF + DFT approach for calculating electronic transport through molecular devices: Filling bound states and patching the non-equilibrium integration
R. Li (2007)
Frustrated rotations in single-molecule junctions.
Y. S. Park (2009)
Single-molecule conductance in atomically precise germanium wires.
Timothy A Su (2015)
Density-functional method for nonequilibrium electron transport
M. Brandbyge (2002)
Linker dependent bond rupture force measurements in single-molecule junctions.
M. Frei (2012)
Landauer formula for the current through an interacting electron region.
Mechanically controlled binary conductance switching of a single-molecule junction.
S. Y. Quek (2009)
THE INHOMOGENEOUS ELECTRON GAS.
P. Hohenberg (1964)
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn (1965)
Quantitative bond energetics in atomic-scale junctions.
S. Aradhya (2014)
Length-dependent conductance of oligothiophenes.
B. Capozzi (2014)
Towards molecular spintronics
A. R. Rocha (2005)
Tuning rectification in single-molecular diodes.
Arunabh Batra (2013)
First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction
J. Ning (2007)
Molecular length dictates the nature of charge carriers in single-molecule junctions of oxidized oligothiophenes.
Emma J. Dell (2015)
Flicker Noise as a Probe of Electronic Interaction at Metal-Single Molecule Interfaces.
Olgun Adak (2015)
Dependence of single-molecule junction conductance on molecular conformation
L. Venkataraman (2006)
Contact chemistry and single-molecule conductance: a comparison of phosphines, methyl sulfides, and amines.
Y. S. Park (2007)
Single-molecule diodes with high rectification ratios through environmental control.
B. Capozzi (2015)
Conformations of cyclopentasilane stereoisomers control molecular junction conductance.
Haixing Li (2016)
First-principles calculation of the conductance of a single 4,4 bipyridine molecule.
S. Hou (2005)
Conductance of a Molecular Junction
M. Reed (1997)
Stereoelectronic switching in single-molecule junctions.
Timothy A Su (2015)
Molecular diodes enabled by quantum interference.
Arunabh Batra (2014)
Spin and molecular electronics in atomically generated orbital landscapes
A. R. Rocha (2006)
Electric field breakdown in single molecule junctions.
Haixing Li (2015)
Silicon ring strain creates high-conductance pathways in single-molecule circuits.
Timothy A Su (2013)
This paper is referenced by
Transmission mechanism and quantum interference in fused thienoacenes coupling to Au electrodes through the thiophene rings.
Y. Li (2019)
Electron transport behavior of quinoidal heteroacene-based junctions: effective electron-transport pathways and quantum interference.
Na Cheng (2018)
Large Variations in the Single-Molecule Conductance of Cyclic and Bicyclic Silanes.
Haixing Li (2018)
Symmetry Effects on Attenuation Factors in Graphene-Based Molecular Junctions.
Q. Zhang (2017)