2023
Bermeo-Campos, R.; Madrigal-Carrillo, K.; Perez-Figueroa, S. E.; Calvino, M.; Trejo, A.; Salazar, F.; Miranda, A.; Cruz-Irisson, M.
Surface morphology effects on the mechanical and electronic properties of halogenated porous 3C-SiC: A DFT study Artículo de revista
En: Applied Surface Science, vol. 631, pp. 157481, 2023, ISSN: 0169-4332.
Resumen | Enlaces | BibTeX | Etiquetas: DFT, electronic properties, Halogens, Mechanical properties, Porous SiC
@article{BERMEOCAMPOS2023157481,
title = {Surface morphology effects on the mechanical and electronic properties of halogenated porous 3C-SiC: A DFT study},
author = {R. Bermeo-Campos and K. Madrigal-Carrillo and S. E. Perez-Figueroa and M. Calvino and A. Trejo and F. Salazar and A. Miranda and M. Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S0169433223011595},
doi = {https://doi.org/10.1016/j.apsusc.2023.157481},
issn = {0169-4332},
year = {2023},
date = {2023-01-01},
journal = {Applied Surface Science},
volume = {631},
pages = {157481},
abstract = {Silicon carbide nanostructures have been widely studied due to their potential technological applications. However, the theoretical characterization, especially the effect of the surface on the mechanical properties of this material is still underexplored. In this work, we report the electronic and mechanical properties of 3C-SiC nanopores with different pore surfaces and different passivation schemes using a density functional theory approach and the supercell technique. The nanopores were modeled by removing columns of atoms in the [001] direction, thus creating four types of pores, two with an Only C or Si pore and two with a C or Si-Rich pore surface. All surfaces were passivated with hydrogen, then some atoms of H were replaced with fluorine and chlorine. Results show that pores with a higher concentration of C on the surface have a larger bandgap compared with the Si cases. Moreover, only a few changes can be observed due to passivation. For the mechanical properties the Bulk and Young’s modulus were calculated and show that the Only C structures were the most brittle and, for almost all the pores, the H + Cl passivation improve the Bulk modulus.},
keywords = {DFT, electronic properties, Halogens, Mechanical properties, Porous SiC},
pubstate = {published},
tppubtype = {article}
}
Silicon carbide nanostructures have been widely studied due to their potential technological applications. However, the theoretical characterization, especially the effect of the surface on the mechanical properties of this material is still underexplored. In this work, we report the electronic and mechanical properties of 3C-SiC nanopores with different pore surfaces and different passivation schemes using a density functional theory approach and the supercell technique. The nanopores were modeled by removing columns of atoms in the [001] direction, thus creating four types of pores, two with an Only C or Si pore and two with a C or Si-Rich pore surface. All surfaces were passivated with hydrogen, then some atoms of H were replaced with fluorine and chlorine. Results show that pores with a higher concentration of C on the surface have a larger bandgap compared with the Si cases. Moreover, only a few changes can be observed due to passivation. For the mechanical properties the Bulk and Young’s modulus were calculated and show that the Only C structures were the most brittle and, for almost all the pores, the H + Cl passivation improve the Bulk modulus.
2016
Salazar, F.; Pérez, L. A.; Cruz-Irisson, M.
Effects of surface passivation by lithium on the mechanical and electronic properties of silicon nanowires Artículo de revista
En: Solid State Communications, vol. 247, pp. 6-11, 2016, ISSN: 0038-1098.
Resumen | Enlaces | BibTeX | Etiquetas: electronic band structure, Impurities in semiconductors, Mechanical properties, Semiconductors
@article{SALAZAR20166,
title = {Effects of surface passivation by lithium on the mechanical and electronic properties of silicon nanowires},
author = {F. Salazar and L. A. P\'{e}rez and M. Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S003810981630206X},
doi = {https://doi.org/10.1016/j.ssc.2016.08.012},
issn = {0038-1098},
year = {2016},
date = {2016-01-01},
urldate = {2016-01-01},
journal = {Solid State Communications},
volume = {247},
pages = {6-11},
abstract = {In this work, we present a density functional theory study of the mechanical and electronic properties of silicon nanowires (SiNWs) grown along the [111] crystallographic direction with a diamond structure and surface passivated with hydrogen (H) and lithium (Li) atoms. The study is performed within the local density approximation by applying the supercell method. The results indicate that the energy gap is a function of the Li concentration and the nanowire diameter. Furthermore, the Young\'s modulus (Y) increases as the nanowire diameter increases, consistent with experimental reports. The increase in the Li concentration at the surface leads to a larger Y value compared to the Y value of the completely H-passivated SiNWs, except for the thinner nanowires. Moreover, the structure of the latter nanowires experiences important changes when the Li concentration increases up to the maximum Li atoms per cell. These results demonstrate that it is possible to simultaneously control the energy gap and the Young’s modulus by tuning the Li concentration on the surface of the SiNWs and could help to understand the structural changes that the silicon nanowire arrays experience during the lithiation process in Li batteries.},
keywords = {electronic band structure, Impurities in semiconductors, Mechanical properties, Semiconductors},
pubstate = {published},
tppubtype = {article}
}
In this work, we present a density functional theory study of the mechanical and electronic properties of silicon nanowires (SiNWs) grown along the [111] crystallographic direction with a diamond structure and surface passivated with hydrogen (H) and lithium (Li) atoms. The study is performed within the local density approximation by applying the supercell method. The results indicate that the energy gap is a function of the Li concentration and the nanowire diameter. Furthermore, the Young's modulus (Y) increases as the nanowire diameter increases, consistent with experimental reports. The increase in the Li concentration at the surface leads to a larger Y value compared to the Y value of the completely H-passivated SiNWs, except for the thinner nanowires. Moreover, the structure of the latter nanowires experiences important changes when the Li concentration increases up to the maximum Li atoms per cell. These results demonstrate that it is possible to simultaneously control the energy gap and the Young’s modulus by tuning the Li concentration on the surface of the SiNWs and could help to understand the structural changes that the silicon nanowire arrays experience during the lithiation process in Li batteries.
