Semi Empirical Approach to the Charge Transport Characteristics of Molecular Junctions

Abstract

The idea of using molecules and molecular structures as functional electronic device, promises to substantially decrease the size and improve the performance of electronic devices. In this paper, nonequilibrium Green's function formalism (NEGF) combined with extended Huckel theory (EHT), a semiempirical approach is used to study the electron transport phenomenon in single molecular junction systems. Benzene diamine molecule is studied to investigate the bonding of amine group to gold electrodes and the electron transport across the junction. The results are compared with that of benzene dithiol molecule with thiol end groups. Furthermore, the influence of charging and torsion angle on the transport characteristics is emphasized.