Fermi level alignment in single molecule junctions and its dependence on interface structure

Abstract

The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface structure of the junction, it can vary the electron transparency of a gold/molecule/gold junction by at least one order of magnitude. In this article we will discuss how Fermi level alignment is related to surface structure and bonding configuration on the basis of density functional theory calculations for bipyridine and biphenyl dithiolate between gold leads. We will also relate our findings to quantum-chemical concepts such as electronegativity.

5 pages, 2 figures, presented at the ICN+T 2006 conference

References in corpus (5)

• Density functional method for nonequilibrium electron transport
• Measurement of the conductance of a hydrogen molecule
• First-Principles Based Matrix-Green's Function Approach to Molecular Electronic Devices: General Formalism
• Molecular transport calculations with Wannier functions
• Forces and conductances in a single-molecule bipyridine junction

Cited by in corpus (13)

• Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives
• Tilt-angle landscapes and temperature dependence of the conductance in biphenyl-dithiol single-molecule junctions
• Controlling the transmission line shape of molecular t-stubs and potential thermoelectric applications
• Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective
• Quantum interference effects in electron transport through nitrobenzene with pyridil anchor groups
• Charge localisation on a redox-active single molecule junction and its influence on coherent electron transport
• A density functional theory based direct comparison of coherent tunnelling and electron hopping in redox-active single molecule junctions
• Conformation dependence of charge transfer and level alignment in nitrobenzene junctions with pyridyl anchor groups
• Quantum interference in coherent tunnelling through branched molecular junctions containing ferrocene centers
• A Density Functional Theory based study of Electron Transport Through Ferrocene Compounds with Different Anchor Groups in Different Adsorption Configurations of A STM-setup
• Enhancing the sensitivity and selectivity of pyrene-based sensors for detection of small gaseous molecules via destructive quantum interference
• Density functional theory based calculations of the transfer integral in a redox-active single molecule junction
• A Density Functional Theory Based Electron Transport Study of Coherent Tunneling Through Cyclic Molecules Containing Ru and Os as Redox Active Centers