2019
Santiago, Francisco; Santana, José Eduardo; Miranda, Álvaro; Trejo, Alejandro; Vázquez-Medina, Rubén; Pérez, Luis Antonio; Cruz-Irisson, Miguel
Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation Artículo de revista
En: Applied Surface Science, vol. 475, pp. 278-284, 2019, ISSN: 0169-4332.
Resumen | Enlaces | BibTeX | Etiquetas: Chemical sensors, Density Functional Theory, Molecule adsorption, porous silicon, Sensing, Silicon nanowires
@article{DESANTIAGO2019278,
title = {Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation},
author = {Francisco Santiago and Jos\'{e} Eduardo Santana and \'{A}lvaro Miranda and Alejandro Trejo and Rub\'{e}n V\'{a}zquez-Medina and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0169433218336109},
doi = {https://doi.org/10.1016/j.apsusc.2018.12.258},
issn = {0169-4332},
year = {2019},
date = {2019-01-01},
journal = {Applied Surface Science},
volume = {475},
pages = {278-284},
abstract = {Porous structures offer an enormous surface suitable for gas sensing, however, the effects of their quantum quasi-confinement on their molecular sensing capacities has been seldom studied. In this work the gas-sensing capability of silicon nanopores is investigated by comparing it to silicon nanowires using first principles calculations. In particular, the adsorption of toxic gas molecules CO, NO, SO2 and NO2 on both silicon nanopores and nanowires with the same cross sections was studied. Results show that sensing-related properties of silicon nanopores and nanowires are very similar, suggesting that surface effects are predominant over the confinement. However, there are certain cases where there are remarked differences between the nanowire and porous cases, for instance, CO-adsorbed nanoporous silicon shows a metallic band structure unlike its nanowire counterpart, which remains semiconducting, suggesting that quantum quasi-confinement may be playing an important role in this behaviour. These results are significant in the study of the quantum phenomena behind the adsorption of gas molecules on nanostructure’s surfaces, with possible applications in chemical detectors or catalysts.},
keywords = {Chemical sensors, Density Functional Theory, Molecule adsorption, porous silicon, Sensing, Silicon nanowires},
pubstate = {published},
tppubtype = {article}
}
Porous structures offer an enormous surface suitable for gas sensing, however, the effects of their quantum quasi-confinement on their molecular sensing capacities has been seldom studied. In this work the gas-sensing capability of silicon nanopores is investigated by comparing it to silicon nanowires using first principles calculations. In particular, the adsorption of toxic gas molecules CO, NO, SO2 and NO2 on both silicon nanopores and nanowires with the same cross sections was studied. Results show that sensing-related properties of silicon nanopores and nanowires are very similar, suggesting that surface effects are predominant over the confinement. However, there are certain cases where there are remarked differences between the nanowire and porous cases, for instance, CO-adsorbed nanoporous silicon shows a metallic band structure unlike its nanowire counterpart, which remains semiconducting, suggesting that quantum quasi-confinement may be playing an important role in this behaviour. These results are significant in the study of the quantum phenomena behind the adsorption of gas molecules on nanostructure’s surfaces, with possible applications in chemical detectors or catalysts.
