@article{ROSAS2025137715,

title = {Doped germanene as anchoring material for lithium polysulfides for Li-S batteries: A DFT study},

author = {Sergio L. Rosas and Brandom J. Cid and Jos\'{e} E. Santana and Alma R. Heredia and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and \'{A}lvaro Miranda},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X2401855X},

doi = {https://doi.org/10.1016/j.matlet.2024.137715},

issn = {0167-577X},

year  = {2025},

date = {2025-01-01},

urldate = {2025-01-01},

journal = {Materials Letters},

volume = {379},

pages = {137715},

abstract = {Lithium-sulfur batteries face significant challenges due to the dissolution of lithium polysulfides (LiPSs), commonly known as the shuttle effect, which leads to a loss in charge capacity. This study uses density functional theory (DFT) calculations, with van der Waals corrections, to investigate the polysulfide anchoring potential of a boron-doped germanene monolayer (B-2DGe). The results show that the adsorption energies of LiPSs on B-2DGe range from 1.46 to 3.39 eV. Furthermore, all LiPSs on B-2DGe exhibit conductive behavior. These findings suggest that B-2DGe, as a LiPS substrate, reduces the shuttle effect and prevents polysulfide agglomeration at electrodes, improving the performance of Li-S batteries.},

keywords = {2D materials, DFT, Doping, Energy, Germanene, Li-S battery},

pubstate = {published},

tppubtype = {article}

}

@article{CID2025112251,

title = {Doped diamond nanowires for NO and NO2 adsorption and sensing: A DFT investigation},

author = {Brandom J. Cid and Jos\'{e} E. Santana and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis A. P\'{e}rez and Riccardo Rurali and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0925963525003085},

doi = {https://doi.org/10.1016/j.diamond.2025.112251},

issn = {0925-9635},

year  = {2025},

date = {2025-01-01},

urldate = {2025-01-01},

journal = {Diamond and Related Materials},

volume = {154},

pages = {112251},

abstract = {Density functional theory (DFT) calculations were performed to investigate the adsorption of gas molecules (N2, O2, NO, and NO2) on undoped and X-doped (X = B, Al, Ga) diamond nanowires (DNWs). The sensitivity of these nanowires towards pollutant molecules was analyzed through the calculation of the molecule adsorption energies and electronic properties of the molecule-DNW complexes. The results show that all the studied molecules are adsorbed on undoped and doped DNWs. Moreover, the adsorption energies of N2, O2 and NO2 are improved by doping DNW with Al atoms. In contrast, undoped DNWs have the highest adsorption energy for NO molecules. Moreover, the results show that undoped DNWs are highly sensitive towards NO2 molecules, whereas B-doped DNWs are highly sensitive to N2, O2, and NO. In addition to the excellent performance of DNWs for O2, NO, and NO2 trapping and N2 sensing, they also exhibit adequate recovery times for high-temperature sensing applications.},

keywords = {DFT, Diamond nanowires, Molecule sensing, Molecule trapping, Nitrogen oxides},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1002/qua.27361,

title = {A theoretical study of the electronic properties of hydrogenated spherical-like SiC quantum dots with C-rich and Si-rich compositions},

author = {Miguel Ojeda-Mart\'{i}nez and Saravana Prakash Thirumuruganandham and Alejandro Trejo Ba\~{n}os and Jos\'{e} Luis Cuevas Figueroa},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.27361},

doi = {https://doi.org/10.1002/qua.27361},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {124},

number = {6},

pages = {e27361},

abstract = {Abstract Quantum dots have many potential applications in opto-electronics, energy storage, catalysis, and medical diagnostics, silicon carbide quantum dots could be very attractive for many biological and technological applications due to their chemical inertness and biocompatibility, however, there are seldom theoretical studies that could boost the development of these applications. In this work, the electronic properties of hydrogenated spherical-like SiC quantum dots with C-rich and Si-rich compositions are investigated using density functional theory calculations. The quantum dots are modeled by removing atoms outside a sphere from an otherwise perfect SiC crystal, the surface dangling bonds are passivated with H atoms. Our results exhibit that the electronic properties of the SiC-QD are strongly influenced by their composition and diameter size. The energy gap is always higher than that of the crystalline SiC, making these SiC QD\'s suitable for applications at harsh temperatures. The density of states and the energy levels show that the Si-rich quantum dots had a higher density of states near the conduction band minimum, which indicates better conductivity. These results could be used to tune the electronicproperties of SiC quantum dots for optoelectronic applications.},

keywords = {C rich spherical QD, DFT, electronic properties, energy gap, Formation energy, PDOS, Si, SiC quantum dots},

pubstate = {published},

tppubtype = {article}

}

@article{JIMENEZSANCHEZ2023102745,

title = {Surface Li effects on the electronic properties of GaAs nanowires: A first principles approach},

author = {Ricardo Jim\'{e}nez-S\'{a}nchez and Sara E. P\'{e}rez-Figueroa and Alejandro Trejo-Ba\~{n}os and \'{A}lvaro Miranda and Fernando Salazar and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S2468023023001153},

doi = {https://doi.org/10.1016/j.surfin.2023.102745},

issn = {2468-0230},

year  = {2023},

date = {2023-01-01},

journal = {Surfaces and Interfaces},

volume = {38},

pages = {102745},

abstract = {The quest for the improvement of Li-Ion batteries has directed attention towards semiconductor nanostructures, like nanowires. However, the surface interactions and effects of Li on the electronic properties of these nanostcrutures has been less explored. Especially the possible modifications to the properties of GaAs nanowires that arise from having Li on its surface have been seldom studied. In this work, we employed Density Functional Theory to study the effects of surface Li on the electronic properties of H passivated GaAs nanowires grown along the [111] direction. To determinate the isolated effects of Li on either surface Ga or As, only Li bonded to either Ga[GaAsNW_Ga-Li] or As[GaAsNW_As-Li] were considered, and up to 6 Li were placed on the respective nanowire surfaces. The results indicate that the energy gap is a function of the Li concentration, the nanowire diameter and the placement of Li on the nanowire surface. The binding energy is independent of the number of Li on the nanowire surface, where the GaAsNW_Ga-Li has slower binding energies compared to the GaAsNW_As-Li, but the binding energies and band gaps in both cases are high, which would hinder the application of these nanowires in Li ion batteries.},

keywords = {DFT, GaAs nanowires, Surface passivation},

pubstate = {published},

tppubtype = {article}

}

@article{SANTANA2023102584,

title = {Highly sensitive amphetamine drug detection based on silicon nanowires: Theoretical investigation},

author = {Jos\'{e} Eduardo Santana and Akari Narayama Sosa and Francisco De Santiago and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Alejandro Trejo and Fernando Salazar and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S2468023022008392},

doi = {https://doi.org/10.1016/j.surfin.2022.102584},

issn = {2468-0230},

year  = {2023},

date = {2023-01-01},

journal = {Surfaces and Interfaces},

volume = {36},

pages = {102584},

abstract = {Amphetamine (AA) is used in some therapeutic treatments, but it is also one of the most widely used illicit drugs. Therefore, a correct tracking of AA in various environments is crucial for its controlled distribution even inside the human body. However, current sensors are still too large to fit inside the human body and their biocompatibility is still deficient. Since the discovery of nanostructures, especially silicon nanowires (SiNWs), the possibilities of sensors inside the human body have increased due to their enhanced properties and biocompatibility. However, theoretical studies about the capabilities of SiNWs with surface modifications as sensing materials are still scarce. Using Density Functional Theory, we investigate the effects of amphetamine adsorption on the work function, and other electronic and structural properties, of pristine and modified SiNWs. Two types of modifications were studied, i.e., substitutional doping with B, Al, and Ga atoms and surface functionalization with the same species. The adsorption energies of the amphetamine molecule are larger for the doped nanowires, followed by the functionalized ones, and lastly, the undoped Si nanowire.This study shows that undoped, doped, and functionalized SiNWs are excellent candidates for AA sensing, with B being the best chemical species for improving AA adsorption for both doped and functionalized schemes.},

keywords = {Amphetamine, DFT, Doping, Drug, Sensor, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{SANTANA2023102529,

title = {Selective sensing of DNA/RNA nucleobases by metal-functionalized silicon nanowires: A DFT approach},

author = {Jos\'{e} E. Santana and Kevin J. Garc\'{i}a and Francisco De Santiago and \'{A}lvaro Miranda and Sara E. P\'{e}rez-Figueroa and Jos\'{e} E. Gonz\'{a}lez and Luis A. P\'{e}rez and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S246802302200788X},

doi = {https://doi.org/10.1016/j.surfin.2022.102529},

issn = {2468-0230},

year  = {2023},

date = {2023-01-01},

journal = {Surfaces and Interfaces},

volume = {36},

pages = {102529},

abstract = {Ultrasensitive chemical sensors based on silicon nanowires (SiNW) are optimal for detection of biological species, since they are fast and non-invasive, their fabrication is compatible with current semiconductor technology, and silicon is a biocompatible material. SiNW-based DNA sensors are well known, but there are few studies regarding the interaction of SiNWs with the single DNA/RNA nucleobases: Guanine (G), Cytosine (C), Adenine (A), Thymine (T), and Uracil (U). This work uses Density Functional Theory to study the interaction between the single nucleobases and SiNWs decorated with Cu, Ag and Au atoms, to determine their potential use as nucleobase detectors or carriers, or even to use nucleobase-functionalized SiNWs as sensing platform for other chemical species. Numerical results show remarkable changes of the nanowire's band gap upon adsorption of nucleobases. Likewise, the adsorption energies of the nucleobases on the functionalized SiNW follow the trend C \> G \> A \> T \> U. Cu-functionalized nanowires are suitable for the electrical detection of cytosine, while Au-functionalized nanowires may detect thymine and uracil. On the other hand, large variations of the nanowire work function were found when guanine and adenine are adsorbed on Cu-functionalized nanowires.},

keywords = {DFT, DNA, Nucleobases, RNA, Sensors, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{CID2023155541,

title = {Metal-decorated siligene as work function type sensor for NH3 detection: A DFT approach},

author = {Brandom J. Cid and Jos\'{e} E. Santana and Lucia G. Arellano and \'{A}lvaro Miranda and Sara E. P\'{e}rez-Figueroa and Mar\'{i}a I. Iturrios and Luis A. P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0169433222030690},

doi = {https://doi.org/10.1016/j.apsusc.2022.155541},

issn = {0169-4332},

year  = {2023},

date = {2023-01-01},

journal = {Applied Surface Science},

volume = {610},

pages = {155541},

abstract = {In this work, we employed density functional theory calculations to investigate the feasibility of X-decorated (X = Li, Na, K, Mg, Ca, Sc, Ti, and Pd) two-dimensional siligene (2D SiGe) for ammonia (NH3) sensing through variations of its work function. The results indicated that NH3 molecule is physisorbed on pristine 2D SiGe. Moreover, Li, Na, K, Sc, Ti, Pd and Ca atoms are chemisorbed on the 2D SiGe, while Mg is barely adsorbed. Likewise, NH3 tends to be adsorbed on the metal atoms of the decorated 2D SiGe with adsorption energies between −0.13 eV and−1.47 eV. The changes observed in the work functions of Na-, Mg-, Ca-, Sc-, and Pd-decorated 2D SiGe upon NH3 may allow its detection. Moreover, the results indicate that only the recovery times of 2D SiGe decorate with Na, K, Ca and Pd atoms could allow for their use as reusable sensors of NH3, while 2D SiGe decorated with Li, Mg, Sc and Ti could be used to trap NH3. From the results of work functions and recovery times on metal decorated 2D SiGe, it is concluded that Pd, Ca, and Na-decorated 2D SiGe are the most suitable material for sensing NH3 molecules.},

keywords = {2D SiGe, Ammonia, DFT, Monolayers, Sensing, Work function},

pubstate = {published},

tppubtype = {article}

}

@article{ARELLANO2023,

title = {Hydrogen storage on tin carbide monolayers with transition metal adatoms},

author = {Lucia G. Arellano and Alma L. Marcos-Viquez and Francisco De Santiago and \'{A}lvaro Miranda and Luis A. P\'{e}rez and Jun Nakamura and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319923018621},

doi = {https://doi.org/10.1016/j.ijhydene.2023.04.127},

issn = {0360-3199},

year  = {2023},

date = {2023-01-01},

journal = {International Journal of Hydrogen Energy},

abstract = {In this work, we employ Density Functional Theory to study the effects of decoration with transition metal (TM) atoms\textemdashAg, Au, Cu, Sc, Ti and Pd\textemdashon the H2 adsorption properties of tin carbide monolayers (SnC-ML), as a prospective material for hydrogen storage. The results indicate that TM adatoms are strongly bonded to the SnC-ML and that electronic charge is transferred from the adatoms to the SnC-ML. In particular, it is found that Sc and Ti are chemisorbed on SnC-ML with strong binding energies. The most stable adsorption site for these metal atoms is above Sn atoms of the SnC-ML. Also, these TM atoms exhibit the higher hydrogen-storage capacities with up to four hydrogen molecules per adatom. In contrast, the other studied metals have at most 2 hydrogen molecules adsorbed. Approximate temperature- and pressure-dependent curves suggest that, to storage hydrogen, Sc- and Ti-decorated SnC-ML should be cooled under freezing temperatures, or kept at 1 MPa and 2.5 MPa, respectively, which are much lower pressures than those currently used in vehicular tanks, which attain pressures of 35 MPa. These results indicate that Sc and Ti decorated SnC-ML can be useful as hydrogen-storage solid-state devices.},

keywords = {2D materials, DFT, Hydrogen storage, Tin carbide, Transition metals},

pubstate = {published},

tppubtype = {article}

}

@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{ARELLANO2023106704,

title = {DFT investigation of metal-decorated silicon carbide nanosheets for the adsorption of NH3},

author = {Lucia G. Arellano and Brandom J. Cid and Jos\'{e} E. Santana and Francisco De Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Luis A. P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S2352492823013958},

doi = {https://doi.org/10.1016/j.mtcomm.2023.106704},

issn = {2352-4928},

year  = {2023},

date = {2023-01-01},

journal = {Materials Today Communications},

volume = {36},

pages = {106704},

abstract = {The threat that ammonia (NH3) poses in various human activity environments drives the necessity of sensors of higher sensitivity. Two-dimensional (2D) materials have attracted attention for this particular purpose, with 2D silicon carbide being one prospect for this application. However, this potential use has been relatively unexplored. In this work, we study the adsorption of NH3 on pristine and metal (Li, Na, Mg, Ca, Ag, Au, Cu, Pd, and Ti) decorated silicon carbide monolayers (2D-SiC) using a first-principles approach based on Density-Functional Theory. Energetic analyses were performed to determine the enhancement or deterioration of the NH3 adsorption capacities of the 2D-SiC. The results show that the Ag- and Au-decorated monolayers are the best candidates for NH3 capturing due to the large adsorption energies found in these systems.},

keywords = {2D materials, Ammonia, DFT, Monolayer, Sensor, Silicon carbide},

pubstate = {published},

tppubtype = {article}

}

@article{https://doi.org/10.1002/er.8378,

title = {Tunable electronic properties of silicon nanowires as sodium-battery anodes},

author = {Lucia Guadalupe Arellano and Fernando Salazar and \'{A}lvaro Miranda and Alejandro Trejo and Luis Antonio P\'{e}rez and Jun Nakamura and Miguel Cruz-Irisson},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/er.8378},

doi = {https://doi.org/10.1002/er.8378},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Energy Research},

volume = {46},

number = {12},

pages = {17151-17162},

abstract = {Summary Although materials for lithium-ion batteries have been extensively studied, alternatives such as sodium-ion batteries have acquired a renewed interest due to the abundance of Na compared to Li. However, the investigation of new materials for Na battery anodes is still in progress. In this work, a density functional study of the electronic properties of hydrogen passivated silicon nanowires (H-SiNWs) with interstitial Na atoms is presented. The studied H-SiNWs are grown along the [001] crystallographic direction and have a diameter close to 2.5 nm. Moreover, from 1 to 12 interstitial Na atoms per H-SiNW unit cell were considered. The results reveal that the former semiconducting nanowires become metallic for all the Na concentrations, even for the case of a single Na atom. The formation energy diminishes as a function of the concentration of Na atoms, revealing a loss of energetic stability since the size of the Na atoms strongly modify the Si-Si bonds. Moreover, when the Na atoms are removed from the metallic sodiated H-SiNW and relaxed again, for concentrations between 1 and 8 Na atoms, the resulting structure corresponds to the original H-SiNW one, indicating that the Na insertion/extraction process is a reversible one. In contrast, for concentrations between 10 and 12 Na atoms, the structure that results from removing of these Na atoms has a different atomic arrangement, in comparison with the initial H-SiNW, and also smaller band gap. These results open the possibility to consider the H-SiNWs as potential anodic materials in sodium rechargeable batteries.},

keywords = {DFT, Silicon nanowires, sodium-ion batteries},

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{https://doi.org/10.1002/er.7754,

title = {Sodium effects on the electronic and structural properties of porous silicon for energy storage},

author = {Israel Gonz\'{a}lez and Jorge Pilo and Alejandro Trejo and \'{A}lvaro Miranda and Fernando Salazar and Roc\'{i}o Nava and Miguel Cruz-Irisson},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/er.7754},

doi = {https://doi.org/10.1002/er.7754},

year  = {2022},

date = {2022-01-01},

journal = {International Journal of Energy Research},

volume = {46},

number = {7},

pages = {8760-8780},

abstract = {Summary Porous silicon is a promising anode material in Na-ion batteries, however, there are still no theoretical studies describing the Na storage mechanism within this material. In this work, we present a density functional theory study on the effects of interstitial and substitutional Na atoms on the electronic and structural properties of hydrogen-passivated porous silicon (pSiH). The results show that the substitutional Na reduces the band gap, while the interstitial Na induces metallic properties on the pSiH. The diffusion analysis by the nudged elastic band scheme, reveals that the interstitial Na atoms migrate from the silicon lattice to the pore surface, while the pSiH energy barrier decreases by 20.42% relative to the bulk silicon energy barrier value. Finally, the hydrogenated surface proves to be beneficial for both Na adsorption and diffusion. These results could be important for understanding the storage and diffusion mechanism of Na on pSiH .},

keywords = {DFT, Na-batteries, NEB, porous silicon},

pubstate = {published},

tppubtype = {article}

}

@article{SOSA2022101886,

title = {Transition metal-decorated germanene for NO, N2 and O2 sensing: A DFT study},

author = {Akari N. Sosa and Jos\'{e} E. Santana and \'{A}lvaro Miranda and Luis A. P\'{e}rez and Riccardo Rurali and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S2468023022001651},

doi = {https://doi.org/10.1016/j.surfin.2022.101886},

issn = {2468-0230},

year  = {2022},

date = {2022-01-01},

journal = {Surfaces and Interfaces},

volume = {30},

pages = {101886},

abstract = {Detecting hazardous and toxic gasses is important to avoid harmful effects on human health and two-dimensional nanostructures have emerged as candidate materials for sensing or scavenging gasses. The chemical interactions between NO, O2, and N2 gas molecules and Cu-, Ag-, and Au-decorated germanene were investigated by using density functional theory simulations, and the potential applications as gas sensors or scavengers were addressed. Except for O2, the studied molecules were physisorbed on pristine germanene, where the most favorable adsorption site is located at the middle of the lattice hexagon, with adsorption energy values ranging from 0.09 eV for the N2 to 0.49 eV for NO adsorbed through the N atom. The results also show that the studied molecules have larger adsorption energies in Cu-, Ag-, and Au-decorated germanene, with energy values of 0.4 eV for the N2 molecule and 1.04 eV for the NO molecule. Therefore, molecule-metal-germanene complexes are more energetically favorable than the molecule-germanene ones and are thus predicted to have an enhanced sensing capability. The larger NO adsorption energies on Ag- (0.8 eV) and Au- (0.87 eV) decorated germanene, in comparison with those of N2 (around 0.1 eV) and O2 (around 0.37 eV), indicate their good selectivity towards NO. To estimate their potential application as NO sensors in gas-insulated switchgear, we calculated the work function and desorption time of the studied molecules adsorbed on Cu-, Ag-, and Au-decorated germanene, obtaining considerable changes in the work function (around 0.5 eV) between the different molecules adsorbed on Cu-decorated germanene, and recovery times of the order of seconds at a temperature of 400 K. The results suggest that metal-germanene complexes are stable in ambient conditions and they are good candidates for sensing and scavenging nitrogen monoxide.},

keywords = {DFT, Germanene, metal-decoration, nitrogen monoxide, Sensing},

pubstate = {published},

tppubtype = {article}

}

@article{SOSA2021130201,

title = {CO and CO2 adsorption performance of transition metal-functionalized germanene},

author = {Akari Narayama Sosa and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Alejandro Trejo and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X21008983},

doi = {https://doi.org/10.1016/j.matlet.2021.130201},

issn = {0167-577X},

year  = {2021},

date = {2021-01-01},

journal = {Materials Letters},

volume = {300},

pages = {130201},

abstract = {In this work, the pristine and transition metal (TM)-functionalized germanene are investigated for sensing applications. Firstly, the detection of CO and CO2 molecules by pristine germanene is considered, and the numerical results show that adsorption energy values are in the physisorption range. Then, the adsorption of CO and CO2 molecules on Cu-, Ag-, and Au-functionalized germanene is studied. Results show that germanene functionalization with TM atoms considerably improves the interaction towards CO molecule when bound through the C atom [CO(C)], in the chemisorption range. On the other hand, numerical results show that the germanene sensing capabilities for the CO(O) and CO2 molecules do not improve with TM, these were adsorbed in the physisorption interval. Results suggest that the TM-functionalized germanene can have potential uses in CO sensing.},

keywords = {2D materials, Adsorption energy, DFT, Gas sensing, Germanene, Sensors},

pubstate = {published},

tppubtype = {article}

}

@article{ARELLANO202129261,

title = {Ab initio study of hydrogen storage on metal-decorated GeC monolayers},

author = {Lucia Guadalupe Arellano and Francisco De Santiago and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Fernando Salazar and Alejandro Trejo and Jun Nakamura and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S036031992101555X},

doi = {https://doi.org/10.1016/j.ijhydene.2021.04.135},

issn = {0360-3199},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {57},

pages = {29261-29271},

abstract = {Bidimensional nanostructures have been proposed as hydrogen-storage systems owing to their large surface-to-volume ratios. Germanium carbide monolayers (GeC-MLs) can offer attractive opportunities for H2 adsorption compared to graphene. However, this possibility has not been explored in detail. In this work, the adsorption of H2 molecules on GeC-MLs decorated with alkali metal (AM) and alkaline earth metal (AEM) adatoms was investigated using the density functional theory. Results showed that the AM adatoms were chemisorbed on the GeC-ML, whereas AEM adatoms were physisorbed. The H2 molecules presented negligible adsorption energies on the weakly adsorbed AEM adatoms. Conversely, the AM adatoms improved the H2 adsorption, possibly due to a large charge transfer from the adatoms to the GeC-ML. The potassium-decorated GeC-ML exhibited the most optimal H2 storage capacity, adsorbing up to six molecules and with a lower possibility of forming metal clusters than the other studied cases. These results may aid in the development of new efficient hydrogen-storage materials.},

note = {HYDROGEN ENERGY SYSTEMS},

keywords = {2D materials, Alkali metals, DFT, Germanium carbide, Hydrogen storage, Renewable energy},

pubstate = {published},

tppubtype = {article}

}

@article{SOSA202129348,

title = {Light metal functionalized two-dimensional siligene for high capacity hydrogen storage: DFT study},

author = {Akari Narayama Sosa and Brandom Jhoseph Cid and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Fernando Salazar and Alejandro Trejo and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319920340246},

doi = {https://doi.org/10.1016/j.ijhydene.2020.10.175},

issn = {0360-3199},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {57},

pages = {29348-29360},

abstract = {In this work, the hydrogen storage capacities of two-dimensional siligene (2D-SiGe) functionalized with alkali metal (AM) and alkali-earth metal (AEM) atoms were studied using density functional theory calculations. One AM (Li, Na, K) or AEM (Be, Mg, Ca) atom was placed on the 2D-SiGe surface, and several H2 molecules were placed in the vicinity of the adatom. The results demonstrate that the most favorable siligene site for the adsorption of Li, Na, K and Be atoms is the hollow site, while for the Mg and Ca atoms is the down site. The AM atoms are the only ones with considerable binding energies on the SiGe nanosheets. Pristine 2D-SiGe slightly adsorbs one H2 molecule per hollow site and, therefore, it is not suitable for hydrogen storage. In some of the AM- and AEM-decorated 2D-SiGe, several hydrogen molecules can be physisorbed. In particular, the Na-, K- and Ca-functionalized 2D-SiGe can adsorb six hydrogen molecules, whereas Li and Mg atoms adsorbed three hydrogen molecules, and the Be adatom only adsorbed one hydrogen molecule. The complexes formed by hydrogen molecules adsorbed on the analyzed metal decorated 2D-SiGe are energetically stable, indicating that functionalized 2D-SiGe could be an efficient molecular hydrogen storage media.},

note = {HYDROGEN ENERGY SYSTEMS},

keywords = {2D materials, Alkali metals, DFT, Hydrogen storage, Renewable energy, Siligene},

pubstate = {published},

tppubtype = {article}

}

@article{ARELLANO202120266,

title = {Hydrogen storage capacities of alkali and alkaline-earth metal atoms on SiC monolayer: A first-principles study},

author = {Luc\'{i}a G. Arellano and Francisco Santiago and \'{A}lvaro Miranda and Fernando Salazar and Alejandro Trejo and Luis A. P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319920310144},

doi = {https://doi.org/10.1016/j.ijhydene.2020.03.078},

issn = {0360-3199},

year  = {2021},

date = {2021-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {46},

number = {38},

pages = {20266-20279},

abstract = {A detailed theoretical Density-Functional-Theory-based investigation of hydrogen adsorption on silicon carbide monolayers (SiC-ML) decorated with alkali and alkaline-earth metal atoms is presented. The results show that the favourable position for all adsorbed metal atoms is above a Si atom. These metal atoms are chemisorbed to the SiC-ML, except for Mg which is physisorbed. The adsorbed atoms act in turn as adsorption sites for H2 molecules. The single-sided K-functionalized SiC-ML can store up to six H2 molecules. For double-side K-decorated SiC-ML, up to ten H2 molecules can be captured. In all cases, the H2 molecules are physisorbed. This is beneficial because the breaking of chemical bonds, which otherwise would be needed to make use of the stored H2, is energetically expensive. These results find decorated SiC-ML as a promising material for hydrogen storage systems.},

note = {International Journal of Hydrogen Energy Special Issue devoted to the 32nd International Conference ECOS 2019},

keywords = {2D monolayers, Adsorption energy, DFT, Hydrogen storage, Silicon carbide},

pubstate = {published},

tppubtype = {article}

}

@article{ARELLANO2021130239,

title = {Hydrogen storage on bidimensional GeC with transition metal adatoms},

author = {Lucia G. Arellano and Francisco De Santiago and \'{A}lvaro Miranda and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and Luis A. P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X21009368},

doi = {https://doi.org/10.1016/j.matlet.2021.130239},

issn = {0167-577X},

year  = {2021},

date = {2021-01-01},

journal = {Materials Letters},

volume = {300},

pages = {130239},

abstract = {A density functional theory study is undertaken to explore H2 physisorption in bidimensional germanium carbide (GeC) decorated with transition metals (Cu, Ag and Au). Adsorption energy results show that the Au and Cu metal atoms are preferentially chemisorbed to a carbon atom, while Ag is adsorbed over a Ge\textendashC bond. Hydrogen molecules are weakly adsorbed to the adatom, and the interaction mainly occurs between the charge density of the H\textendashH bond and the slightly positively charged adatom. The Ag-decorated GeC monolayer possesses the maximum hydrogen storage capacity with seven molecules adsorbed on the adatom. We think this work could encourage theoretical and experimental studies of the GeC monolayer and related two-dimensional materials for green energy development applications.},

keywords = {DFT, Germanium carbide, Green energy, Hydrogen storage, Transition metals, Two-dimensional materials},

pubstate = {published},

tppubtype = {article}

}

@article{SANTANA2021130016,

title = {Adsorption of urea on metal-functionalized Si nanowires for a potential uremia diagnosis: A DFT study},

author = {Jos\'{e} Eduardo Santana and Francisco De Santiago and Maria Isabel Iturrios and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0167577X21007126},

doi = {https://doi.org/10.1016/j.matlet.2021.130016},

issn = {0167-577X},

year  = {2021},

date = {2021-01-01},

journal = {Materials Letters},

volume = {298},

pages = {130016},

abstract = {Uncommon concentrations of urea in the human body could be indicative of uremia, which is a symptom of kidney malfunctioning. In this paper, we investigate the effect of urea adsorption on Ag-, Au-, and Cu-decorated silicon nanowires (SiNW). We considered SiNWs grown along the [100] direction with (110) exposed surfaces and passivated with hydrogen. For the metal-decorated SiNWs, an H passivating atom on the SiNW surface is replaced by an Au, Ag, or Cu atom, which is used as adsorption site for the urea molecule. The results show that the metalized SiNWs are capable to adsorb the urea molecule, having the highest adsorption energy for the Cu case, followed by the Ag and Au cases. The adsorption of urea on the metal-decorated SiNW modifies the electronic states inside the valence and conduction bands, this hybridization confirms that the urea molecule is adsorbed by the metalized SiNW. Also, a noticeable change in the work function of the systems, provoked by the urea adsorption, could allow the detection of the molecule. These nanostructures could be used for urea capture and detection, which could lead to a potential nanosensor for the diagnosis of uremia.},

keywords = {DFT, Kidney disease, Sensor, Silicon nanowires, Urea},

pubstate = {published},

tppubtype = {article}

}

@article{DESANTIAGO2021149175,

title = {Silicon nanowires as acetone-adsorptive media for diabetes diagnosis},

author = {Francisco De Santiago and Jos\'{e} Eduardo Santana and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Riccardo Rurali and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0169433221002518},

doi = {https://doi.org/10.1016/j.apsusc.2021.149175},

issn = {0169-4332},

year  = {2021},

date = {2021-01-01},

journal = {Applied Surface Science},

volume = {547},

pages = {149175},

abstract = {Early detection of diabetes, a worldwide health issue, is key for its successful treatment. Acetone is a marker of diabetes, and efficient, non-invasive detection can be achieved with the use of nanotechnology. In this paper we investigate the effect of acetone adsorption on the electronic properties of silicon nanowires (SiNWs) by means of density functional theory. We considered hydrogenated SiNWs grown along the [111] bulk Si axis, with group-III impurities (B, Al, Ga), for which both surface substitutional doping and functionalizing schemes are considered. We present an analysis of the adsorption configuration, energetics, and electronic properties of the undoped and doped SiNWs. Upon acetone adsorption, the SiNW without impurities becomes an n-type semiconductor, while most substituted/functionalized cases have their HOMO-LUMO gap tuned, which could be harnessed in optical sensors. Acetone is always chemisorbed, although for the case without impurities, and the Al- and Ga-functionalization schemes, the chemisorption is very weak. These nanostructures could be used for acetone capture and detection, which could lead to applications in the medical treatment of diabetes.},

keywords = {Acetone, DFT, Diabetes, Doping, Sensor, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{ORNELASCRUZ2020109619,

title = {DFT-based study of the bulk tin mixed-halide CsSnI3-xBrx perovskite},

author = {I. Ornelas-Cruz and A. Trejo and R. Oviedo-Roa and F. Salazar and E. Carvajal and A. Miranda and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0927025620301105},

doi = {https://doi.org/10.1016/j.commatsci.2020.109619},

issn = {0927-0256},

year  = {2020},

date = {2020-01-01},

journal = {Computational Materials Science},

volume = {178},

pages = {109619},

abstract = {Metal-halide perovskites compounds, such as CsSnX3 (X = halogen), have attracted a lot of attention as a photovoltaic material due to their astonishing optoelectronic properties, nevertheless, the improvement of its efficiency is still an issue. It has been observed that the mixing of halogens in the perovskite structure increases the compound stability. However, theoretical studies of the effects of this mixing are scarce; by understanding the most stable mixing positions it would be possible to enhance the stability of these structures, which in turn it would help to enhance the performance of a perovskite-based photovoltaic device. Thus, a Density Functional Theory study was performed on the CsSnI3-xBrx perovskite as a function of the bromine concentration (0 ≤ x ≤ 3). The distortions of the octahedral array and the energy gap of each system studied are highly dependent on the position of bromine atoms within the unit-cell. It was observed that stable compounds could be found at x = 0.5, 1.0, and 2.0 due to the strengthening of the metal-halogen bonds. These results could explain the literature-reported enhance of the performance, as a photovoltaic material, of CsSnI3-xBrx with respect to CsSnI3. Besides, non-covalent interactions between halogens and Cs atoms were found. Different energies attributed to such interactions were calculated and revealed that the off-centering of Cs atoms are driven by the countering effect of the I-(1−δ)-Sn-Br-(1+δ) polar bonds within CsSnI3-xBrx. These results give an insight of the properties of the CsSnI3-xBrx alloy and its stability which could be beneficial to the rising field of perovskite photovoltaics.},

keywords = {DFT, Metal-halide, Mixed-halide, Perovskite, Photovoltaic},

pubstate = {published},

tppubtype = {article}

}

@article{GONZALEZ202026321,

title = {Theoretical modelling of porous silicon decorated with metal atoms for hydrogen storage},

author = {Israel Gonz\'{a}lez and Francisco De Santiago and Luc\'{i}a G. Arellano and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0360319920318784},

doi = {https://doi.org/10.1016/j.ijhydene.2020.05.097},

issn = {0360-3199},

year  = {2020},

date = {2020-01-01},

journal = {International Journal of Hydrogen Energy},

volume = {45},

number = {49},

pages = {26321-26333},

abstract = {There is experimental evidence suggesting that metal adatoms enhance the physisorption of hydrogen molecules in porous silicon. However, theoretical reports about the physical properties for this material to be suitable for hydrogen storage are scarce. Thus, in this work we employ Density Functional Theory to study the effects of decoration with metals on the hydrogen-adsorption properties on hydrogen-passivated porous silicon. The results indicate that lithium and palladium decorating atoms are strongly bonded to the porous silicon\textemdashpreventing the adverse effects of clusterization\textemdashwhile beryllium is not. Lithium and palladium exhibit physisorption capacity up to 5 and 4 hydrogen molecules per adatom, respectively. In contrast, adsorption of hydrogen molecules in beryllium is too weak as the adatom is not chemisorbed on the surface of the pore. The hydrogen passivation of the pore surface proves to be beneficial for a strong chemisorption of the decorating atoms.},

note = {Progress in Hydrogen Production and Utilization},

keywords = {Beryllium, DFT, Hydrogen storage, Lithium, Palladium, porous silicon},

pubstate = {published},

tppubtype = {article}

}

@article{CUEVAS2018268,

title = {First principles band gap engineering of [1 1 0] oriented 3C-SiC nanowires},

author = {Jos\'{e} Luis Cuevas and Francisco Santiago and Jes\'{u}s Ram\'{i}rez and Alejandro Trejo and \'{A}lvaro Miranda and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0927025617305712},

doi = {https://doi.org/10.1016/j.commatsci.2017.10.021},

issn = {0927-0256},

year  = {2018},

date = {2018-01-01},

journal = {Computational Materials Science},

volume = {142},

pages = {268-276},

abstract = {Silicon carbide nanowires offer excellent opportunities for technological applications under harsh environmental conditions, however, the 3C-SiC polytype nanowires, grown along the [1 1 0] crystallographic direction, have been rarely studied, as well as the effects of the surface passivation on their physical properties. This work addresses the effects of hydrogen passivation on the electronic band gap of silicon carbide nanowires (SiCNWs) grown along the [1 1 0] direction by means of Density Functional Theory. We compare the electronic properties of fully hydrogen-passivated SiCNWs in comparison to those of SiCNWs with a mixed passivation of oxygen and hydrogen by changing some of the surface dihydrides with SiOSi or COC bonds. The results show that regardless of the diameter and passivation, most of the nanowires have a direct band gap which suggests an increased optical activity. The surface COC bonds reduce the electronic band gap energy compared to that of the fully H-terminated phase, while the nanowires with SiOSi bonds have a larger band gap. The calculation of formation energies shows that the oxygen increases the chemical stability of the SiCNWs. These results indicate the possibility of band gap engineering on SiC nanostructures through surface passivation.},

keywords = {DFT, Formation energy, SiC nanowires, Surface passivation},

pubstate = {published},

tppubtype = {article}

}