2018
Santiago, Francisco; Miranda, Álvaro; Trejo, Alejandro; Salazar, Fernando; Carvajal, Eliel; Cruz-Irisson, Miguel; Pérez, Luis A.
Quantum confinement effects on the harmful-gas-sensing properties of silicon nanowires Artículo de revista
En: International Journal of Quantum Chemistry, vol. 118, no 20, pp. e25713, 2018.
Resumen | Enlaces | BibTeX | Etiquetas: Density Functional Theory, Nanowires, Sensors, silicon, toxic gases
@article{https://doi.org/10.1002/qua.25713,
title = {Quantum confinement effects on the harmful-gas-sensing properties of silicon nanowires},
author = {Francisco Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Eliel Carvajal and Miguel Cruz-Irisson and Luis A. P\'{e}rez},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25713},
doi = {https://doi.org/10.1002/qua.25713},
year = {2018},
date = {2018-01-01},
journal = {International Journal of Quantum Chemistry},
volume = {118},
number = {20},
pages = {e25713},
abstract = {Abstract In this work, the effects of the adsorption of different toxic gas molecules CO, NO, NO2, and SO2 on the electronic structure of hydrogen-passivated, [111]-oriented, silicon nanowires (H-SiNWs), are studied through density functional theory. To analyze the effects of quantum confinement, three nanowire diameters are considered. The results show that the adsorption energies are almost independent of the nanowire diameter with NO2 being the most strongly adsorbed molecule (∼3.44 eV). The electronic structure of small-diameter H-SiNWs is modified due to the creation of isolated defect-like states on molecule adsorption. However, these discrete levels are eventually hybridized with the former nanowire states as the nanowire diameter increases and quantum confinement effects become less evident. Hence, there is a range of small nanowire diameters with distinctive band gaps and adsorption energies for each molecule species.},
keywords = {Density Functional Theory, Nanowires, Sensors, silicon, toxic gases},
pubstate = {published},
tppubtype = {article}
}
Abstract In this work, the effects of the adsorption of different toxic gas molecules CO, NO, NO2, and SO2 on the electronic structure of hydrogen-passivated, [111]-oriented, silicon nanowires (H-SiNWs), are studied through density functional theory. To analyze the effects of quantum confinement, three nanowire diameters are considered. The results show that the adsorption energies are almost independent of the nanowire diameter with NO2 being the most strongly adsorbed molecule (∼3.44 eV). The electronic structure of small-diameter H-SiNWs is modified due to the creation of isolated defect-like states on molecule adsorption. However, these discrete levels are eventually hybridized with the former nanowire states as the nanowire diameter increases and quantum confinement effects become less evident. Hence, there is a range of small nanowire diameters with distinctive band gaps and adsorption energies for each molecule species.
