2024
Figueroa, José Luis Cuevas; Thirumuruganandham, Saravana Prakash; Mowbray, Duncan John; Baños, Alejandro Trejo; Orozco, Fernando Adán Serrano; Jimenez, Fabian; Ojeda-Martínez, Miguel
Electronic Properties of Si and C Substitutional Defects and Porosity in C-Rich and Si-Rich Hydrogenated Roundish SiC Quantum Dots: An Ab-Initio Study Artículo de revista
En: Advanced Theory and Simulations, vol. 7, no 11, pp. 2400637, 2024.
Resumen | Enlaces | BibTeX | Etiquetas: electronic band structure
@article{https://doi.org/10.1002/adts.202400637,
title = {Electronic Properties of Si and C Substitutional Defects and Porosity in C-Rich and Si-Rich Hydrogenated Roundish SiC Quantum Dots: An Ab-Initio Study},
author = {Jos\'{e} Luis Cuevas Figueroa and Saravana Prakash Thirumuruganandham and Duncan John Mowbray and Alejandro Trejo Ba\~{n}os and Fernando Ad\'{a}n Serrano Orozco and Fabian Jimenez and Miguel Ojeda-Mart\'{i}nez},
url = {https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adts.202400637},
doi = {https://doi.org/10.1002/adts.202400637},
year = {2024},
date = {2024-01-01},
urldate = {2024-01-01},
journal = {Advanced Theory and Simulations},
volume = {7},
number = {11},
pages = {2400637},
abstract = {Abstract In this study, SiC quantum dots (SiC-QD\'s) are studied, and some roundish SiC-QD\'s with the incorporation of defects by removing a carbon or silicon atom are considered. Fourteen configurations are modeled in which the position of the silicon or carbon defect for each configuration is changed, considering that due to the chemical composition, it allows more Si atoms or more C atoms on the QD surface. All calculations are performed using the Density Functional Theory (DFT) methodology. The electronic exchange correlation is treated using the Generalized Gradient Approximation (GGA) with the Revised Perdew\textendashBurke\textendashErnzerhof (RPBE) functional. The electronic energy levels of each configuration are calculated as well as the partial density of states to know the origin of the energy gap in each quantum dot. The final step is to analyze the energy formation to determine chemical stability.},
keywords = {electronic band structure},
pubstate = {published},
tppubtype = {article}
}
Abstract In this study, SiC quantum dots (SiC-QD's) are studied, and some roundish SiC-QD's with the incorporation of defects by removing a carbon or silicon atom are considered. Fourteen configurations are modeled in which the position of the silicon or carbon defect for each configuration is changed, considering that due to the chemical composition, it allows more Si atoms or more C atoms on the QD surface. All calculations are performed using the Density Functional Theory (DFT) methodology. The electronic exchange correlation is treated using the Generalized Gradient Approximation (GGA) with the Revised Perdew–Burke–Ernzerhof (RPBE) functional. The electronic energy levels of each configuration are calculated as well as the partial density of states to know the origin of the energy gap in each quantum dot. The final step is to analyze the energy formation to determine chemical stability.
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.
