Dra Marbella Calvino Gallardo

@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}

}

@article{CUEVAS2022115372,

title = {Theoretical approach to the phonon modes of GaSb nanowires},

author = {J. L. Cuevas and M. Ojeda and M. Calvino and A. Trejo and F. Salazar and A. Miranda and L. A. Perez and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S1386947722002077},

doi = {https://doi.org/10.1016/j.physe.2022.115372},

issn = {1386-9477},

year  = {2022},

date = {2022-01-01},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

volume = {143},

pages = {115372},

abstract = {Gallium Antimonide nanowires (GaSbNWs) have attracted much attention due to their possible applications in mid infrared detectors, however, there are only few theoretical investigations about this material and almost none regarding its vibrational properties. In this work the phonon modes of GaSbNWs were studied using the density functional theory with the finite displacement supercell scheme. The nanowires are modeled by removing atoms outside from a circumference along the [1 1 1] direction. All surface dangling bonds were passivated with hydrogen atoms. The results show that the expected red-shift of the highest frequency modes of GaSb are hindered by low frequency H bond bending modes. Three clearly distinguishable frequency intervals were observed: One with vibrations whose main contribution come from the Ga and Sb nanowire atoms, the second interval with main contributions from H bending modes and finally a high frequency interval where the main contributions come from H stretching modes. Also, it was observed that the radial breathing mode (RBM) decreases when the nanowire diameter increases, while the contrary tendency is observed with their specific heat (the specific heat increases as the nanowire diameter increases), except in the low temperature region where the lower diameters have higher specific heat values. These results could be important for the characterization of these nanowires with IR and Raman techniques.},

keywords = {DFT, Gallium Antimonide, Nanowires, Phonons},

pubstate = {published},

tppubtype = {article}

}

@article{Bermeo_2020,

title = {Effects of Surface in the IR and Raman Spectrum of Porous Silicon Carbide},

author = {R Bermeo and L. Arellano and A Trejo and F Salazar and M. Calvino and A Miranda and M Cruz-Irisson},

url = {https://dx.doi.org/10.1088/1757-899X/840/1/012009},

doi = {10.1088/1757-899X/840/1/012009},

year  = {2020},

date = {2020-05-01},

journal = {IOP Conference Series: Materials Science and Engineering},

volume = {840},

number = {1},

pages = {012009},

publisher = {IOP Publishing},

abstract = {Porous Silicon carbide has been identified as an attractive material for its use as electrode in supercapacitors, however the theoretical investigations about its properties, specially its vibrational properties, are still scarce. In this work the effect of the Si-C surface ratio on the vibrational properties, IR and Raman spectrum of porous silicon carbide was studied using the first principles density functional perturbation theory. The porous structures were modelled by removing atoms in the [001] direction from an otherwise perfect SiC crystal using the supercell scheme. The morphology of the pores was chosen so there would be more Si or C in the pore surface. The results show that the vibrational properties, and thus the IR and Raman spectrum of the porous SiC change depending if the pore surface is either Si or C rich, having the Si-rich pores more low frequency modes due to its higher mass. Also, the effects of phonon confinement are lessened by the effect of surface passivation, thus indicating that the surface plays an important role in the IR and Raman characterization of these structures.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gonz\'{a}lez_2019,

title = {Confinement effect on the low temperature specific heat for ultrathin silicon nanowires: a first principles study},

author = {I Gonz\'{a}lez and M Calvino and A Trejo and F Salazar and M Cruz-Irisson},

url = {https://dx.doi.org/10.1088/1361-648X/ab2dd4},

doi = {10.1088/1361-648X/ab2dd4},

year  = {2019},

date = {2019-07-01},

journal = {Journal of Physics: Condensed Matter},

volume = {31},

number = {42},

pages = {425303},

publisher = {IOP Publishing},

abstract = {This work studied the phonon confinement effects at the low temperature specific heat of Si nanowires from first principles using density functional perturbation theory. The nanowires were modeled in the [0 0 1] direction for three different diameters, with the largest cross section being approximately 10 r{A}. The results indicate the specific heat can be described at low temperatures using a third-grade polynomial of the form cv = λT + βT2 + γT3, where the coefficients of quadratic and cubic terms are almost nonexistent for small diameters. These terms begin to have relevance at larger diameters. Further analysis shows λ > β > γ, which shows the phonon confinement (λ) and surface atoms (β) become more important than the volumetric contribution (γ) for ultrathin nanowires at low temperatures.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{C8DT00355F,

title = {Lithium effect on the electronic properties of porous silicon for energy storage applications: a DFT study},

author = {I. Gonz\'{a}lez and A. N. Sosa and A. Trejo and M. Calvino and A. Miranda and M. Cruz-Irisson},

url = {http://dx.doi.org/10.1039/C8DT00355F},

doi = {10.1039/C8DT00355F},

year  = {2018},

date = {2018-01-01},

journal = {Dalton Trans.},

volume = {47},

issue = {22},

pages = {7505-7514},

publisher = {The Royal Society of Chemistry},

abstract = {Theoretical studies on the effect of Li on the electronic properties of porous silicon are still scarce; these studies could help us in the development of Li-ion batteries of this material which overcomes some limitations that bulk silicon has. In this work, the effect of interstitial and surface Li on the electronic properties of porous Si is studied using the first-principles density functional theory approach and the generalised gradient approximation. The pores are modeled by removing columns of atoms of an otherwise perfect Si crystal, dangling bonds of all surfaces are passivated with H atoms, and then Li is inserted on interstitial positions on the pore wall and compared with the replacement of H atoms with Li. The results show that the interstitial Li creates effects similar to n-type doping where the Fermi level is shifted towards the conduction band with band crossings of the said level thus acquiring metallic characteristics. The surface Li introduces trap-like states in the electronic band structures which increase as the number of Li atom increases with a tendency to become metallic. These results could be important for the application of porous Si nanostructures in Li-ion batteries technology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{GONZALEZ2018420,

title = {Effects of surface and confinement on the optical vibrational modes and dielectric function of 3C porous silicon carbide: An ab-initio study},

author = {I. Gonz\'{a}lez and A. Trejo and M. Calvino and A. Miranda and F. Salazar and E. Carvajal and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0921452618303569},

doi = {https://doi.org/10.1016/j.physb.2018.05.024},

issn = {0921-4526},

year  = {2018},

date = {2018-01-01},

journal = {Physica B: Condensed Matter},

volume = {550},

pages = {420-427},

abstract = {Nanoporous silicon carbide is an interesting material with multiple potential applications, especially in supercapacitors, while there are many experimental investigations on the properties of this material, theoretical studies on its vibrational and optical properties are still scarce. This work studies the effect of quantum confinement on the dielectric function and optical vibrational modes of 3C porous silicon carbide from ab-initio calculations using density functional theory and density functional perturbation theory. The porous structures are modelled in the [001] direction by removing columns of atoms of a perfect Si crystal, obtaining two surface configurations: one with only C atoms and another one with Si atoms. Results show that the optical phonon modes of Si and C undergo a shift towards lower frequencies compared to their bulk counterparts due to phonon confinement effects. However, this shift is masked by H bending vibrations. Also, a surface H exchange process is observed on the Si-rich pore surface due to bond stretching and bending vibrations. The dielectric function analysis shows an increased optical activity in the porous cases due to a shift of the conduction band minimum towards gamma point for the C-rich case and high porosity Si-rich case, owing to quantum confinement effects. These results could be important for the applications of these nanostructures devices such as sensors and UV detectors.},

keywords = {DFPT, Dielectric function, Phonon optical modes, Porous silicon carbide},

pubstate = {published},

tppubtype = {article}

}

@article{CALVINO20121482,

title = {A Density Functional Theory study of the chemical surface modification of β-SiC nanopores},

author = {M. Calvino and A. Trejo and J. L. Cuevas and E. Carvajal and G. I. Duch\'{e}n and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0921510712000918},

doi = {https://doi.org/10.1016/j.mseb.2012.02.009},

issn = {0921-5107},

year  = {2012},

date = {2012-01-01},

journal = {Materials Science and Engineering: B},

volume = {177},

number = {16},

pages = {1482-1486},

abstract = {The dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (PSiC) is investigated by means of the ab-initio Density Functional Theory and the supercell method in which pores with different sizes and morphologies were created. The porous structures were modeled by removing atoms in the [001] direction producing two different surface chemistries; one with both Silicon (Si) and Carbon (C) atoms and the other with only Si or C atoms. The changes in the electronic band gap due to a Si-rich and C-rich phase in the porous surfaces are studied with two kind of surface passivation, one with hydrogen atoms and other with a combination between hydrogen and oxygen atoms. The calculations show that for the hydrogenated case, the band gap is larger for the C-rich than for the Si-rich case. For the partial oxygenation the tendency is contrary, by decreasing and increasing the band gap for the C-rich and Si-rich configuration, respectively, according to the percentage of oxygen in the pore surface.},

note = {Advances in Semiconducting Materials},

keywords = {Density Functional Theory, Porous silicon carbide, Surface passivation},

pubstate = {published},

tppubtype = {article}

}

@article{CUEVAS20128360,

title = {Ab-initio modeling of oxygen on the surface passivation of 3CSiC nanostructures},

author = {J. L. Cuevas and A. Trejo and M. Calvino and E. Carvajal and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0169433212006289},

doi = {https://doi.org/10.1016/j.apsusc.2012.03.175},

issn = {0169-4332},

year  = {2012},

date = {2012-01-01},

journal = {Applied Surface Science},

volume = {258},

number = {21},

pages = {8360-8365},

abstract = {In this work the effect of OH on the electronic states of H-passivated 3CSiC nanostructures, was studied by means of Density Functional Theory. We compare the electronic band structure for a [111]-oriented nanowire with total H, OH passivation and a combination of both. Also the electronic states of a porous silicon carbide case (PSiC) a C-rich pore surface in which the dangling bonds on the surface are saturated with H and OH was studied. The calculations show that the surface replacement of H with OH radicals is always energetically favorable and more stable. In all cases the OH passivation produced a similar effect than the H passivation, with electronic band gap of lower energy value than the H-terminated phase. When the OH groups are attached to C atoms, the band gap feature is changed from direct to indirect. The results indicate the possibility of band gap engineering on SiC nanostructures through the surface passivation species.},

note = {VII International Workshop on Semiconductor Surface Passivation, KRAK\'{O}W, POLAND, September 11 - 15, 2011},

keywords = {Density Functional Theory, Nanowires, Porous semiconductors, Silicon carbide},

pubstate = {published},

tppubtype = {article}

}

@article{57030389006,

title = {Theoretical study of the electronic band gap in B-SiC nanowires},

author = {M. Ramos A. Calvino Trejo},

url = {https://www.redalyc.org/articulo.oa?id=57030389006},

issn = {0035-001X},

year  = {2011},

date = {2011-01-01},

journal = {Revista Mexicana de F\'{i}sica},

keywords = {Keywords; Density functional theory; nanowires; silicon carbide.; Descriptores; Teor\'{i}a del funcional de la densidad; nanoalambres; carburo de silicio.},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1002/qua.22647,

title = {Chemical surface passivation of 3C-SiC nanocrystals: A first-principle study},

author = {A. Trejo and M. Calvino and M. Cruz-Irisson},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.22647},

doi = {https://doi.org/10.1002/qua.22647},

year  = {2010},

date = {2010-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {110},

number = {13},

pages = {2455-2461},

abstract = {Abstract The effect of the chemical surface passivation, with hydrogen atoms, on the energy band gap of porous cubic silicon carbide (PSiC) was investigated. The pores are modeled by means of the supercell technique, in which columns of Si and/or C atoms are removed along the [001] direction. Within this supercell model, morphology effects can be analyzed in detail. The electronic band structure is performed using the density functional theory based on the generalized gradient approximation. Two types of pores are studied: C-rich and Si-rich pores surface. The enlargement of energy band gap is greater in the C-rich than Si-rich pores surface. This supercell model emphasizes the interconnection between 3C-SiC nanocrystals, delocalizing the electronic states. However, the results show a clear quantum confinement signature, which is contrasted with that of nanowire systems. The calculation shows a significant response to changes in surface passivation with hydrogen. The chemical tuning of the band gap opens the possibility plenty applications in nanotechnology. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2455\textendash2461, 2010},

keywords = {Density Functional Theory, Porous silicon carbide, silicon carbide nanowires},

pubstate = {published},

tppubtype = {article}

}