Artículos de revistas
The density-of-States and equilibrium charge dynamics of redox-active switches
Fecha
2021-08-10Registro en:
Electrochimica Acta, v. 387.
0013-4686
10.1016/j.electacta.2021.138410
2-s2.0-85106295090
Autor
Universidade Estadual Paulista (UNESP)
University of Florida
Institución
Resumen
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.