A molecular view on electron transport in molecular electronic devices

摘要

A review of a typical Green's function based scattering theory model for molecular electronics is presented. It focuses on the description of central part of the molecular devices, namely the molecule-metal junction. It allows to combine with various advanced density functional theory approaches to model elastic and inelastic electron transport properties of a variety of single molecular devices. It can treat the molecular junctions with either chemically or physically bonded molecular interfaces on equal footing and is fairly insensitive to the choice of functionals and basis sets. The method can capture the fundamental physics behind the electron transport properties and largely reproduce many experimental results for nonlinear current-voltage characteristics, inelastic electron tunneling spectroscopy, and single molecule field-effect transistors.