Quantifying Transition Voltage Spectroscopy of Molecular Junctions

Abstract

Transition voltage spectroscopy (TVS) has recently been introduced as a spectroscopic tool for molecular junctions where it offers the possibility to probe molecular level energies at relatively low bias voltages. In this work we perform extensive ab-initio calculations of the non-linear current voltage relations for a broad class of single-molecule transport junctions in order to assess the applicability and limitations of TVS. We find, that in order to fully utilize TVS as a quantitative spectroscopic tool, it is important to consider asymmetries in the coupling of the molecule to the two electrodes. When this is taken properly into account, the relation between the transition voltage and the energy of the molecular orbital closest to the Fermi level closely follows the trend expected from a simple, analytical model.

5 pages, 4 figures. To appear in PRB

References in corpus (2)

• Localized atomic basis set in the projector augmented wave method
• Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

Cited by in corpus (14)

• Ambipolar transition voltage spectroscopy: analytical results and experimental agreement
• Molecule-Electrode Interface Energetics in Molecular Junction: a Transition Voltage Spectroscopy Study
• Conductance statistics from a large array of sub-10 nm molecular junctions
• Opportunities and limitations of transition voltage spectroscopy: a theoretical analysis
• Improving Transition Voltage Spectroscopy of Molecular Junctions
• On the Mechanical and Electronic Properties of Thiolated Gold Nanocrystals
• Charge transport through redox active [H7P8W48O184]33- polyoxometalates self-assembled onto gold surfaces and gold nanodots
• Molecular Electronics: From Single-Molecule to Large-Area Devices
• A Crown-Ether Loop-Derivatized Oligothiophene Doubly Attached on Gold Surface as Cation-Binding Switchable Molecular Junction
• Influence of Molecular Organization on the Electrical Characteristics of π-conjugated Self-assembled Monolayers
• Dynamical Image Charge Effect in Molecular Tunnel Junctions: Beyond Energy Level Alignment
• Graph states as ground states of two-body frustration-free Hamiltonians
• Functionality in single-molecule devices: Model calculations and applications of the inelastic electron tunneling signal in molecular junctions
• Protocols for characterizing quantum transport through nano-structures