Computational evaluation of some optical and quantum electronics properties (performance) of an organic molecular switch

In this work, the switching mechanism of a molecular redox switch due to the application of an external electric field (along the X axis) was studied using density functional theory (DFT/TD-DFT), quantum theory of atom-in-molecule and Landauer theory. In this regard, some electronic, vibrational and optical properties of this molecular switch are calculated. In addition, the current–voltage (I–V) diagram, as well as Joule-like and Peltier-like ntermolecular phenomenological coefficients of this molecular switch, were calculated using Onsager linear Force-Flux law. When the electric field is applied along the X-axis (E_x) and its intensity increases to 40 × 10^–4 a.u, the studied molecular switch is turned on. In addition, the results of this study showed that applying an external electric field has a significant effect on the optical properties of this designed molecular switch.