The Density-Of-States And Equilibrium Charge Dynamics Of Redox-Active Switches

The density-of-states of redox-active molecular scale switches is the origin of a measurable pseudo capacitance that possesses an intrinsic quantum capacitive nature with applications that spans nanoscale electronics, molecular sensing, field-effect devices and so on. In the present work, we demonstrate that the equilibrium occupancy and shape of this density-of-states, which is associated with the energy state of the interface, can be accurately simulated using statistical mechanics, particularly by applying computational methods based on a constant (electro)chemical potential. This permits the simulation of experimental current-voltage responses and, consequently, the prediction and design of the properties of derived nanoscale devices. (c) 2021 Elsevier Ltd. All rights reserved.