A theoretical model for single molecule incoherent scanning tunneling spectroscopy

Abstract

Single molecule scanning tunneling spectroscopy (STS), with dephasing due to elastic and inelastic scattering, is of some current interest. Motivated by this, we report an extended Huckel theory (EHT) based mean-field Non-equilibrium Green's function (NEGF) transport model with electron-phonon scattering treated within the self-consistent Born approximation (SCBA). Furthermore, a procedure based on EHT basis set modification is described. We use this model to study the effect of the temperature dependent dephasing, due to low lying modes in far-infrared range for which hw<<kT, on the resonant conduction through highest occupied molecular orbital (HOMO) level of a phenyl dithiol molecule sandwiched between two fcc-Au(111) contacts. Furthermore, we propose to include dephasing in room temperature molecular resonant conduction calculations.

12 pages, 5 figures

References in corpus (6)

• Molecular Transport Junctions: Vibrational Effects
• Inelastic scattering and local heating in atomic gold wires
• Armchair graphene nanoribbons: Electronic structure and electric field modulation
• Theoretical study of isolated dangling bonds, dangling bond wires and dangling bond clusters on H:Si(100)-(2$\times$1) surface
• An Extended Huckel Theory based Atomistic Model for Graphene Nanoelectronics
• A theoretical model for single molecule incoherent scanning tunneling spectroscopy

Cited by in corpus (1)

• A theoretical model for single molecule incoherent scanning tunneling spectroscopy