2020
Marcos-Viquez, Alma L.; Miranda, Álvaro; Cruz-Irisson, Miguel; Pérez, Luis A.
Mechanical and Electronic Properties of Tin Carbide Nanowires Artículo de revista
En: physica status solidi (a), vol. 217, no 5, pp. 1900590, 2020.
Resumen | Enlaces | BibTeX | Etiquetas: density functional theory calculations, electronic band structures, Gas sensors, silicon carbide nanowires, tin carbide nanowires, Young's moduli
@article{https://doi.org/10.1002/pssa.201900590,
title = {Mechanical and Electronic Properties of Tin Carbide Nanowires},
author = {Alma L. Marcos-Viquez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.201900590},
doi = {https://doi.org/10.1002/pssa.201900590},
year = {2020},
date = {2020-01-01},
journal = {physica status solidi (a)},
volume = {217},
number = {5},
pages = {1900590},
abstract = {Herein, the mechanical and electronic properties of tin carbide nanowires (NWs) with zinc-blende structure are theoretically investigated using density functional calculations within the generalized gradient approximation. The axes of the studied NWs, which have hexagonal cross sections of six different sizes, are taken along the [111] crystallographic direction, and their surfaces are passivated with either hydrogen or fluorine. The effects of diameter size and chemical passivation on the cohesive energy, electronic structure, and Young's modulus of the various studied NWs are discussed. Moreover, the results obtained are compared with those corresponding to silicon and silicon carbide NWs with similar structures. Finally, the adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is addressed.},
keywords = {density functional theory calculations, electronic band structures, Gas sensors, silicon carbide nanowires, tin carbide nanowires, Young's moduli},
pubstate = {published},
tppubtype = {article}
}
Herein, the mechanical and electronic properties of tin carbide nanowires (NWs) with zinc-blende structure are theoretically investigated using density functional calculations within the generalized gradient approximation. The axes of the studied NWs, which have hexagonal cross sections of six different sizes, are taken along the [111] crystallographic direction, and their surfaces are passivated with either hydrogen or fluorine. The effects of diameter size and chemical passivation on the cohesive energy, electronic structure, and Young's modulus of the various studied NWs are discussed. Moreover, the results obtained are compared with those corresponding to silicon and silicon carbide NWs with similar structures. Finally, the adsorption of carbon monoxide (CO) and nitric oxide (NO) molecules on tin carbide NWs is addressed.
