In this study, the electronic transport properties of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (as a diarylethene) and its 3 derivatives in R position (R = H, –NH2, and –NO2) have been studied by non-equilibrium green’s function joint with density functional theory. This molecule can be converted from closed form to open form by ultraviolet radiation or visible light. Several parameters, including different molecular geometries, the influence of electrode constituents (Pt, Au, and Ag) and adsorption types (bridge, hollow, and top), I–V characteristics, on–off ratio, HOMO–LUMO gaps, and electronic transmission coefficients T(E), have been investigated. The results showed that as the molecule changes from closed form to open form (closed → open), conductivity changes from on state (high conductivity) to off state (low conductivity).

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