QUANTUM CHEMICAL STUDY OF ELECTRONIC TRANSPORT PROPERTIES OF BIPHENYLDITHIOL MOLECULAR JUNCTION

Abstract

Applying the elastic scattering Green's function theory in combination with the frontier molecular orbital theory for describing the surface-molecule coupling and hybrid density-function theory for geometrical and electronic structure calculations, we successfully reproduce the current–voltage properties of the 4,4-biphenyldithiol molecular junction, which has been measured using a lock-in technique by Lee et al.1 We also analyze the conductance characteristics of different dimensional electrodes in contact with the molecular device, and we think that the one-dimensional formula is consistent with the experiment, and that the interaction between neighboring molecules will decrease the molecular orbital energies and draw the conductance peak positions closer to experimental results.