In this research, using nonequilibrium green\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\'s function (NEGF) integrated with density functional theory (DFT), we investigated the electronic transport properties of a bicyclic aziridine (2-nIiitro-4-(6-(4-nitrophenyl)-4-phenyl-1,3-diaza-bicyclo[3.1.0]hex-3-en-2-yl)phenol) molecular wire. The title molecule can be converted between two open and closed forms. The electronic transmission factors, spatial spreading of molecular projected self-consistent Hamiltonian (MPSH) orbitals, on-off ratio, I–V characteristics, the alteration of the electrode materials, Y, (Y = Au, Ag, and Pt), and HOMO–LUMO gaps relevant to these forms are thoroughly discussed. It can be concluded that due to the deformation of the title molecule (open → closed), there is a noticeable change in conductivity.

Keywords