2024
Jiménez-Sánchez, Ricardo; Morales-Vergara, Pedro; Heredia, Alma R.; Rebollo-Paz, Jacqueline; Miranda, Álvaro; Trejo, Alejandro; Salazar, Fernando; Pérez, Luis Antonio; Cruz-Irisson, Miguel
DFT insight into the structural, vibrational, and electronic properties of thin [110] Ge nanowires as anodic material for Li batteries Artículo de revista
En: Materials Today Communications, vol. 41, pp. 110526, 2024, ISSN: 2352-4928.
Resumen | Enlaces | BibTeX | Etiquetas: Anodic materials, Density Functional Theory, Ge nanowires, Li batteries
@article{JIMENEZSANCHEZ2024110526,
title = {DFT insight into the structural, vibrational, and electronic properties of thin [110] Ge nanowires as anodic material for Li batteries},
author = {Ricardo Jim\'{e}nez-S\'{a}nchez and Pedro Morales-Vergara and Alma R. Heredia and Jacqueline Rebollo-Paz and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S2352492824025078},
doi = {https://doi.org/10.1016/j.mtcomm.2024.110526},
issn = {2352-4928},
year = {2024},
date = {2024-01-01},
urldate = {2024-01-01},
journal = {Materials Today Communications},
volume = {41},
pages = {110526},
abstract = {Germanium nanowires could be used to improve as anodic materials since their charge rate is better than that of the current graphite electrodes. In this work, we present a Density Functional Theory study of the effect of interstitial Li atoms on the vibrational, electronic, and mechanical properties of ultrathin hydrogen-passivated Ge nanowires (HGeNWs) with diamond structure, grown along the [110] crystallographic direction, and with a diameter of ∼14.4 r{A}. The interstitial Li atoms were placed at the tetrahedral positions (Td) reported as the more favorable ones. The phonon band structure of the HGeNWs reveals the existence of high frequency vibrations due to the hydrogen atoms at the nanowire surface. The effect of one interstitial Li atom in the nanowire leads to the apparition of three flat phonon bands almost independent of the collective vibrational states of the nanowire, reflecting a weak interaction between the Li atom and the neighboring ones; and a shift of the high vibrational modes to lower frequencies that results in more dispersive states. The electronic band structure confirms a transition from semiconducting to metallic behavior by adding a single Li interstitial atom per unit cell. The formation energies indicate that the nanowires with interstitial Li atoms are stable, and the average binding energy per Li atom slightly increases as a function of the concentration of Li atoms. The insertion of Li atoms in the nanowire leads to a volumetric expansion, without fracture or broken bonds. Even more, the redistribution of the electronic charge due to the Li atoms give the Ge-Ge bonds more axial elasticity and the values of the modulus of Young are almost constant for all studied concentrations of Li atoms. These theoretical results indicate an improvement of mechanical and electronic properties of Ge nanowires through the addition of interstitial Li atoms that could be important for their use as anodes in rechargeable Li batteries.},
keywords = {Anodic materials, Density Functional Theory, Ge nanowires, Li batteries},
pubstate = {published},
tppubtype = {article}
}
Germanium nanowires could be used to improve as anodic materials since their charge rate is better than that of the current graphite electrodes. In this work, we present a Density Functional Theory study of the effect of interstitial Li atoms on the vibrational, electronic, and mechanical properties of ultrathin hydrogen-passivated Ge nanowires (HGeNWs) with diamond structure, grown along the [110] crystallographic direction, and with a diameter of ∼14.4 Å. The interstitial Li atoms were placed at the tetrahedral positions (Td) reported as the more favorable ones. The phonon band structure of the HGeNWs reveals the existence of high frequency vibrations due to the hydrogen atoms at the nanowire surface. The effect of one interstitial Li atom in the nanowire leads to the apparition of three flat phonon bands almost independent of the collective vibrational states of the nanowire, reflecting a weak interaction between the Li atom and the neighboring ones; and a shift of the high vibrational modes to lower frequencies that results in more dispersive states. The electronic band structure confirms a transition from semiconducting to metallic behavior by adding a single Li interstitial atom per unit cell. The formation energies indicate that the nanowires with interstitial Li atoms are stable, and the average binding energy per Li atom slightly increases as a function of the concentration of Li atoms. The insertion of Li atoms in the nanowire leads to a volumetric expansion, without fracture or broken bonds. Even more, the redistribution of the electronic charge due to the Li atoms give the Ge-Ge bonds more axial elasticity and the values of the modulus of Young are almost constant for all studied concentrations of Li atoms. These theoretical results indicate an improvement of mechanical and electronic properties of Ge nanowires through the addition of interstitial Li atoms that could be important for their use as anodes in rechargeable Li batteries.
2019
Santiago, F. De; González, J. E.; Miranda, A.; Trejo, A.; Salazar, F.; Pérez, L. A.; Cruz-Irisson, M.
Lithiation effects on the structural and electronic properties of Si nanowires as a potential anode material Artículo de revista
En: Energy Storage Materials, vol. 20, pp. 438-445, 2019, ISSN: 2405-8297.
Resumen | Enlaces | BibTeX | Etiquetas: electronic properties, Li batteries, Silicon nanowires, Young's modulus
@article{DESANTIAGO2019438,
title = {Lithiation effects on the structural and electronic properties of Si nanowires as a potential anode material},
author = {F. De Santiago and J. E. Gonz\'{a}lez and A. Miranda and A. Trejo and F. Salazar and L. A. P\'{e}rez and M. Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S2405829718313254},
doi = {https://doi.org/10.1016/j.ensm.2019.04.023},
issn = {2405-8297},
year = {2019},
date = {2019-01-01},
journal = {Energy Storage Materials},
volume = {20},
pages = {438-445},
abstract = {The need for better energy-storage materials has attracted much attention to the development of Li-ion battery electrodes. Si nanowires have been considered as alternative electrodes, however the effects of Li on their electronic band gap and mechanical properties have been scarcely studied. In this work, a density functional study of the electronic and mechanical properties of hydrogen passivated silicon nanowires (H-SiNWs) grown along the [001] direction is presented. The Li atoms are gradually inserted at interstitial positions or replacing surface H atoms. The results show that, for surface-lithiated H-SiNWs, the semiconducting band gap decreases when the concentration of Li atoms increases; whereas the H-SiNWs become metallic even with the addition of only one interstitial Li atom. The formation energy diminishes with the concentration of Li atoms for surface-lithiated H-SiNWs, whereas the contrary behavior is found in the interstitial-lithiated H-SiNWs. Furthermore, for the surface-lithiation case, the Li binding energy reveals the existence of SiLi bonds, whereas for the interstitial-lithiation case, the Li binding energy increases when the Li grows up to a critical concentration, where some SiSi bonds break. Finally, for the case of surface-lithiation, the Young's modulus (Y) increases with the concentration of Li, whereas for the interstitial-lithiation case, Y suffers a sudden diminution at a certain Li concentration due to the large internal mechanical stresses within the nanowire structure. These results should be considered when regarding H-SiNWs as potential electrodes in Li-ion battery anodes.},
keywords = {electronic properties, Li batteries, Silicon nanowires, Young's modulus},
pubstate = {published},
tppubtype = {article}
}
The need for better energy-storage materials has attracted much attention to the development of Li-ion battery electrodes. Si nanowires have been considered as alternative electrodes, however the effects of Li on their electronic band gap and mechanical properties have been scarcely studied. In this work, a density functional study of the electronic and mechanical properties of hydrogen passivated silicon nanowires (H-SiNWs) grown along the [001] direction is presented. The Li atoms are gradually inserted at interstitial positions or replacing surface H atoms. The results show that, for surface-lithiated H-SiNWs, the semiconducting band gap decreases when the concentration of Li atoms increases; whereas the H-SiNWs become metallic even with the addition of only one interstitial Li atom. The formation energy diminishes with the concentration of Li atoms for surface-lithiated H-SiNWs, whereas the contrary behavior is found in the interstitial-lithiated H-SiNWs. Furthermore, for the surface-lithiation case, the Li binding energy reveals the existence of SiLi bonds, whereas for the interstitial-lithiation case, the Li binding energy increases when the Li grows up to a critical concentration, where some SiSi bonds break. Finally, for the case of surface-lithiation, the Young's modulus (Y) increases with the concentration of Li, whereas for the interstitial-lithiation case, Y suffers a sudden diminution at a certain Li concentration due to the large internal mechanical stresses within the nanowire structure. These results should be considered when regarding H-SiNWs as potential electrodes in Li-ion battery anodes.
