2020
Sosa, Akari Narayama; González, Israel; Trejo, Alejandro; Miranda, Álvaro; Salazar, Fernando; Cruz-Irisson, Miguel
Effects of lithium on the electronic properties of porous Ge as anode material for batteries Artículo de revista
En: Journal of Computational Chemistry, vol. 41, no 31, pp. 2653-2662, 2020.
Resumen | Enlaces | BibTeX | Etiquetas: Density Functional Theory, electronic properties, Li-ion batteries, porous germanium, transition state
@article{https://doi.org/10.1002/jcc.26421,
title = {Effects of lithium on the electronic properties of porous Ge as anode material for batteries},
author = {Akari Narayama Sosa and Israel Gonz\'{a}lez and Alejandro Trejo and \'{A}lvaro Miranda and Fernando Salazar and Miguel Cruz-Irisson},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26421},
doi = {https://doi.org/10.1002/jcc.26421},
year = {2020},
date = {2020-01-01},
journal = {Journal of Computational Chemistry},
volume = {41},
number = {31},
pages = {2653-2662},
abstract = {Abstract Recently, the need of improvement of energy storage has led to the development of Lithium batteries with porous materials as electrodes. Porous Germanium (pGe) has shown promise for the development of new generation Li-ion batteries due to its excellent electronic, and chemical properties, however, the effect of lithium in its properties has not been studied extensively. In this contribution, the effect of surface and interstitial Li on the electronic properties of pGe was studied using a first-principles density functional theory scheme. The porous structures were modeled by removing columns of atoms in the [001] direction and the surface dangling bonds were passivated with H atoms, and then replaced with Li atoms. Also, the effect of a single interstitial Li in the Ge was analyzed. The transition state and the diffusion barrier of the Li in the Ge structure were studied using a quadratic synchronous transit scheme.},
keywords = {Density Functional Theory, electronic properties, Li-ion batteries, porous germanium, transition state},
pubstate = {published},
tppubtype = {article}
}
Abstract Recently, the need of improvement of energy storage has led to the development of Lithium batteries with porous materials as electrodes. Porous Germanium (pGe) has shown promise for the development of new generation Li-ion batteries due to its excellent electronic, and chemical properties, however, the effect of lithium in its properties has not been studied extensively. In this contribution, the effect of surface and interstitial Li on the electronic properties of pGe was studied using a first-principles density functional theory scheme. The porous structures were modeled by removing columns of atoms in the [001] direction and the surface dangling bonds were passivated with H atoms, and then replaced with Li atoms. Also, the effect of a single interstitial Li in the Ge was analyzed. The transition state and the diffusion barrier of the Li in the Ge structure were studied using a quadratic synchronous transit scheme.
2012
Trejo, A.; Cuevas, J. L.; Vázquez-Medina, R.; Cruz-Irisson, M.
Phonon band structure of porous Ge from ab initio supercell calculation Artículo de revista
En: Microelectronic Engineering, vol. 90, pp. 141-144, 2012, ISSN: 0167-9317, (Micro&Nano 2010).
Resumen | Enlaces | BibTeX | Etiquetas: Density Functional Theory, Phonons, porous germanium, Supercell approach
@article{TREJO2012141,
title = {Phonon band structure of porous Ge from ab initio supercell calculation},
author = {A. Trejo and J. L. Cuevas and R. V\'{a}zquez-Medina and M. Cruz-Irisson},
url = {https://www.sciencedirect.com/science/article/pii/S016793171100503X},
doi = {https://doi.org/10.1016/j.mee.2011.05.007},
issn = {0167-9317},
year = {2012},
date = {2012-01-01},
journal = {Microelectronic Engineering},
volume = {90},
pages = {141-144},
abstract = {The phonon band structures for porous Ge (PGe) are performed by means of full ab initio calculations. The supercell technique is used and ordered pores are produced by removing columns of Ge atoms from their crystalline structures. The nanostructures are fully relaxed in order to obtain the minimum energy and avoid negative frequencies derived from instabilities of the system. The phonon dispersion and phonon density of states were studied using the Density Functional Theory through the finite displacement algorithm. The results show for the dehydrogenated PGe case a notable shift of the highest optical mode towards lower frequencies with respect to the bulk crystalline Ge. This fact is in agreement with the experimental data such as Raman scattering.},
note = {Micro\&Nano 2010},
keywords = {Density Functional Theory, Phonons, porous germanium, Supercell approach},
pubstate = {published},
tppubtype = {article}
}
The phonon band structures for porous Ge (PGe) are performed by means of full ab initio calculations. The supercell technique is used and ordered pores are produced by removing columns of Ge atoms from their crystalline structures. The nanostructures are fully relaxed in order to obtain the minimum energy and avoid negative frequencies derived from instabilities of the system. The phonon dispersion and phonon density of states were studied using the Density Functional Theory through the finite displacement algorithm. The results show for the dehydrogenated PGe case a notable shift of the highest optical mode towards lower frequencies with respect to the bulk crystalline Ge. This fact is in agreement with the experimental data such as Raman scattering.
2009
Miranda, A.; Cruz-Irisson, M.; Wang, C.
Modelling of electronic and phononic states of Ge nanostructures Artículo de revista
En: Microelectronics Journal, vol. 40, no 3, pp. 439-441, 2009, ISSN: 1879-2391, (Workshop of Recent Advances on Low Dimensional Structures and Devices (WRA-LDSD)).
Resumen | Enlaces | BibTeX | Etiquetas: Germanium nanowires, porous germanium, Raman response, Tight-binding model
@article{MIRANDA2009439,
title = {Modelling of electronic and phononic states of Ge nanostructures},
author = {A. Miranda and M. Cruz-Irisson and C. Wang},
url = {https://www.sciencedirect.com/science/article/pii/S0026269208002516},
doi = {https://doi.org/10.1016/j.mejo.2008.06.009},
issn = {1879-2391},
year = {2009},
date = {2009-01-01},
urldate = {2009-01-01},
journal = {Microelectronics Journal},
volume = {40},
number = {3},
pages = {439-441},
abstract = {The electronic band structure of ordered porous germanium (PGe) and germanium nanowires (GeNW) are studied by means of an sp3s* tight-binding approach. Within the linear response theory, a local bond-polarization model based on the displacement\textendashdisplacement Green\'s function and the Born potential including central and non-central interatomic forces are used to investigate the Raman response and the phonon band structure of PGe and GeNW. This study is carried out by means of a supercell model, in which along the [001] direction empty-column pores and nanowires are constructed preserving the crystalline Ge atomic structure. An advantage of this model is the interconnection between Ge nanocrystals in PGe and then, all the electronic and phononic states are delocalized. However, the results of both elementary excitations show a clear quantum confinement signature. Moreover, the highest-energy Raman peak in both PGe and GeNW shows a shift towards lower frequencies with respect to that of bulk crystalline Ge, in good agreement with the experimental data.},
note = {Workshop of Recent Advances on Low Dimensional Structures and Devices (WRA-LDSD)},
keywords = {Germanium nanowires, porous germanium, Raman response, Tight-binding model},
pubstate = {published},
tppubtype = {article}
}
The electronic band structure of ordered porous germanium (PGe) and germanium nanowires (GeNW) are studied by means of an sp3s* tight-binding approach. Within the linear response theory, a local bond-polarization model based on the displacement–displacement Green's function and the Born potential including central and non-central interatomic forces are used to investigate the Raman response and the phonon band structure of PGe and GeNW. This study is carried out by means of a supercell model, in which along the [001] direction empty-column pores and nanowires are constructed preserving the crystalline Ge atomic structure. An advantage of this model is the interconnection between Ge nanocrystals in PGe and then, all the electronic and phononic states are delocalized. However, the results of both elementary excitations show a clear quantum confinement signature. Moreover, the highest-energy Raman peak in both PGe and GeNW shows a shift towards lower frequencies with respect to that of bulk crystalline Ge, in good agreement with the experimental data.
