| Full text | |
| Author(s): |
Bueno, Paulo Roberto
[1]
;
Cruzeiro, Vinicius Wilian D.
[2]
;
Roitberg, Adrian E.
[2]
;
Feliciano, Gustavo T.
[1]
Total Authors: 4
|
| Affiliation: | [1] Sao Paulo State Univ, Inst Chem, Araraquara, SP - Brazil
[2] Univ Florida, Dept Chem, Gainesville, FL 32611 - USA
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Electrochimica Acta; v. 387, AUG 10 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
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. (AU) | |
| FAPESP's process: | 17/24839-0 - Nanoelectronics and nanoscale electrochemistry: fundaments and applications |
| Grantee: | Paulo Roberto Bueno |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 17/13401-4 - Computational simulation of redox processes in complex environments |
| Grantee: | Gustavo Troiano Feliciano |
| Support Opportunities: | Regular Research Grants |