In this study, the electronic transport properties of 4,6-bis(4-nitrophenyl)-2-phenyl-3,5-diaza-bicyclo[3.1.0]hex-2-ene (as a bicyclic aziridine) have been studied by nonequilibrium green’s function (NEGF) joint with density functional theory (DFT). This molecule can be converted from close form to open form by ultraviolet radiation or visible light. Several parameters, including different molecular geometries, influence of electrode constituents (Pt, Au, and Ag), I–V characteristics, on–off ratio, HOMO–LUMO gaps, and electronic transmission coefficients T(E) under various bias voltages have been investigated. The results showed that as the molecule changes from close form to open form (close → open), conductivity changes from off state (low conductivity) to on state (high conductivity). The maximum current ratio (best switching efficiency) is about 32.8 at 0.6 V in the Au electrode. The current ratio changes are almost similar at the Ag and Pt electrodes.

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