In this research, the electronic transport of 1,2-bis(2,4-dimethyl-5-phenyl-3-thienyl)perfluorocyclopentene (as a diarylethene) and 2 of its derivatives were investigated by nonequilibrium green's function (NEGF) joined with density functional theory (DFT). Ultraviolet radiation or visible light can convert these optical molecular switches from closed form to open form. Several parameters, including different structural bond lengths and bond angles, the effect of electrode surface (Pt, Au, and Ag), and attachment sites (top, hollow, and bridge), I–V physical appearance, on/off ratios, HOMO–LUMO gaps, and the electron transmission spectra T(E) were studied. The conductivity changed from off state (low conductivity) to on state (high conductivity) as the molecule changes from open form to closed form. The best switching performance is obtained in the Au surface at the hollow site. Calculations show that the substituents –NH₂ and –NO₂ at R position decrease the switching efficiency.

在本研究中，通过非平衡格林函数 (NEGF) 与密度泛函理论（DFT）。紫外线辐射或可见光可以将这些光学分子开关从封闭形式转换为开放形式。几个参数，包括不同的结构键长和键角、电极表面（Pt、Au 和 Ag）和附着位点（顶部、中空和桥接）的影响、I-V 物理外观、开/关比、HOMO研究了-LUMO间隙和电子透射光谱T(E)。电导率从关闭状态（低电导率）变为开启状态状态（高电导率），因为分子从开放形式变为封闭形式。在空心部位的金表面获得了最佳的开关性能。计算表明，R 位的取代基– NH ₂和 –NO ₂降低了转换效率。