First-principles study of the electronic transport properties of a 1,3-diazabicyclo[3.1.0]hex-3-ene molecular optical switch

Abstract

We analyze the transport properties of 4-(6-(4-chlorophenyl)-4-phenyl-1,3-diaza-bicyclo[3.1.0]hex-3-en-2-yl)-2-nitrophenol molecular optical switch using first-principles calculations. Molecule consisting switch can transform among closed and open forms by visible or ultraviolet irradiation. We have studied multiple attributes such as I–V characteristics, electronic transmission coefficients T(E), the effect of electrode materials (Au, Ag, and Pt) on electronic transport properties, on-off ratio and spatial distribution of molecular projected self-consistent Hamiltonian (MPSH) orbitals corresponding to the closed and open forms. The physical origin of switching behavior is interpreted based on the different molecular geometries, location and size of the frontier molecular orbitals and the HOMO–LUMO gap. According to the theoretical results, one can found that when the open form converts to the closed form, there is a switch from low resistance (on state) to high resistance (off state). We hope that the results of this study can help researchers to design new functional molecular devices.