@article{SANTANA2024416332,

title = {Urea adsorption and detection using silicon nanowires doped with B, Al, C, Ge, N, and P: A DFT investigation},

author = {Jos\'{e} E. Santana and Kevin J. Garc\'{i}a and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},

url = {https://www.sciencedirect.com/science/article/pii/S0921452624006732},

doi = {https://doi.org/10.1016/j.physb.2024.416332},

issn = {0921-4526},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {Physica B: Condensed Matter},

volume = {691},

pages = {416332},

abstract = {Urea can serve as a biomarker for the detection of various illnesses, including renal and hepatic failure. Consequently, the development of novel devices and materials capable of adsorbing and identifying urea is a crucial objective for the scientific community. This study theoretically investigates the adsorption and detection capabilities of doped silicon nanowires (SiNWs) for urea using Density Functional Theory (DFT). Doping involves substituting a silicon atom on the surface with a dopant atom; B, Al, C, Ge, N, and P were employed for this purpose. This study presents an innovative method for enhancing urea adsorption and detection by doping SiNWs with group XIII elements, specifically aluminum and boron atoms. The results indicate that this doping significantly improves urea adsorption on SiNWs compared to undoped SiNWs. Notable changes in the bandgaps and work functions of the doped nanowires following urea adsorption suggest their potential use as diagnostic tools for uremia.},

keywords = {Biosensor, Density Functional Theory, Sensing, Silicon nanowires, Urea},

pubstate = {published},

tppubtype = {article}

}

@article{SANTANA2024416332b,

title = {Urea adsorption and detection using silicon nanowires doped with B, Al, C, Ge, N, and P: A DFT investigation},

author = {Jos\'{e} E. Santana and Kevin J. Garc\'{i}a and Ivonne J. Hern\'{a}ndez-Hern\'{a}ndez and \'{A}lvaro Miranda and Miguel Cruz-Irisson and Luis A. P\'{e}rez},

url = {https://www.sciencedirect.com/science/article/pii/S0921452624006732},

doi = {https://doi.org/10.1016/j.physb.2024.416332},

issn = {0921-4526},

year  = {2024},

date = {2024-01-01},

urldate = {2024-01-01},

journal = {Physica B: Condensed Matter},

volume = {691},

pages = {416332},

abstract = {Urea can serve as a biomarker for the detection of various illnesses, including renal and hepatic failure. Consequently, the development of novel devices and materials capable of adsorbing and identifying urea is a crucial objective for the scientific community. This study theoretically investigates the adsorption and detection capabilities of doped silicon nanowires (SiNWs) for urea using Density Functional Theory (DFT). Doping involves substituting a silicon atom on the surface with a dopant atom; B, Al, C, Ge, N, and P were employed for this purpose. This study presents an innovative method for enhancing urea adsorption and detection by doping SiNWs with group XIII elements, specifically aluminum and boron atoms. The results indicate that this doping significantly improves urea adsorption on SiNWs compared to undoped SiNWs. Notable changes in the bandgaps and work functions of the doped nanowires following urea adsorption suggest their potential use as diagnostic tools for uremia.},

keywords = {Biosensor, Density Functional Theory, Sensing, Silicon nanowires, Urea},

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{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{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{DESANTIAGO2019278,

title = {Quasi-one-dimensional silicon nanostructures for gas molecule adsorption: a DFT investigation},

author = {Francisco Santiago and Jos\'{e} Eduardo Santana and \'{A}lvaro Miranda and Alejandro Trejo and Rub\'{e}n V\'{a}zquez-Medina and Luis Antonio P\'{e}rez and Miguel Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0169433218336109},

doi = {https://doi.org/10.1016/j.apsusc.2018.12.258},

issn = {0169-4332},

year  = {2019},

date = {2019-01-01},

journal = {Applied Surface Science},

volume = {475},

pages = {278-284},

abstract = {Porous structures offer an enormous surface suitable for gas sensing, however, the effects of their quantum quasi-confinement on their molecular sensing capacities has been seldom studied. In this work the gas-sensing capability of silicon nanopores is investigated by comparing it to silicon nanowires using first principles calculations. In particular, the adsorption of toxic gas molecules CO, NO, SO2 and NO2 on both silicon nanopores and nanowires with the same cross sections was studied. Results show that sensing-related properties of silicon nanopores and nanowires are very similar, suggesting that surface effects are predominant over the confinement. However, there are certain cases where there are remarked differences between the nanowire and porous cases, for instance, CO-adsorbed nanoporous silicon shows a metallic band structure unlike its nanowire counterpart, which remains semiconducting, suggesting that quantum quasi-confinement may be playing an important role in this behaviour. These results are significant in the study of the quantum phenomena behind the adsorption of gas molecules on nanostructure’s surfaces, with possible applications in chemical detectors or catalysts.},

keywords = {Chemical sensors, Density Functional Theory, Molecule adsorption, porous silicon, Sensing, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}

@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}

}

@article{MIRANDA20171246,

title = {Silicon nanowires as potential gas sensors: A density functional study},

author = {A. Miranda and F. Santiago and L. A. P\'{e}rez and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0925400516315106},

doi = {https://doi.org/10.1016/j.snb.2016.09.085},

issn = {0925-4005},

year  = {2017},

date = {2017-01-01},

urldate = {2017-01-01},

journal = {Sensors and Actuators B: Chemical},

volume = {242},

pages = {1246-1250},

abstract = {Silicon nanowires (SiNWs) have chemical sensitivity to molecules such as NH3 and NO2. Yet, SiNWs have not been considered for sensing harmful gases such as CO, CO2, NO, SO2, and HCN. In this work, we theoretically address the capability of SiNWs, grown along the [111] crystallographic direction and with a diameter of 1.5nm, as molecular sensors to detect these gases. The density functional theory calculations indicate that CO, NO, NO2, and SO2 molecules can be adsorbed on the SiNWs surface with energies ranging from 0.07eV to 3.41eV. However, we have also found that SiNWs are not good candidates for sensing CO2 and HCN molecules.},

keywords = {Density Functional Theory, Gas sensing, Molecular adsorption, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}

@article{MIRANDA2009456,

title = {Optical matrix elements in tight-binding approach of hydrogenated Si nanowires},

author = {A. Miranda and R. V\'{a}zquez and A. D\'{i}az-M\'{e}ndez and M. Cruz-Irisson},

url = {https://www.sciencedirect.com/science/article/pii/S0026269208002565},

doi = {https://doi.org/10.1016/j.mejo.2008.06.018},

issn = {1879-2391},

year  = {2009},

date = {2009-01-01},

urldate = {2009-01-01},

journal = {Microelectronics Journal},

volume = {40},

number = {3},

pages = {456-458},

abstract = {The dependence of the imaginary part of the dielectric function on the quantum confinement within two different schemes: intra-atomic and interatomic optical matrix elements are applied and compared. The optical spectra of Si nanowires are studied by means of a semi-empirical sp3s* tight-binding supercell model. The surface dangling bonds are passivated by hydrogen atoms. The results show that although the intra-atomic matrix elements are small in magnitude, the interference between these terms and the interatomic matrix elements contributes with nearly 25% of the total absorption. Thus, a quantitative treatment of nanostructures may not be possible without the inclusion of intra-atomic matrix elements.},

note = {Workshop of Recent Advances on Low Dimensional Structures and Devices (WRA-LDSD)},

keywords = {Dielectric function, Silicon nanowires, Tight-binding approach},

pubstate = {published},

tppubtype = {article}

}

@article{ALFARO2008472,

title = {Vibrational states in low-dimensional structures: An application to silicon quantum wires},

author = {Pedro Alfaro and Miguel Cruz and Chumin Wang},

url = {https://www.sciencedirect.com/science/article/pii/S0026269207001711},

doi = {https://doi.org/10.1016/j.mejo.2007.07.082},

issn = {1879-2391},

year  = {2008},

date = {2008-01-01},

urldate = {2008-01-01},

journal = {Microelectronics Journal},

volume = {39},

number = {3},

pages = {472-474},

abstract = {The Raman scattering in Si nanowires is studied by means of the local bond-polarization model based on the displacement\textendashdisplacement Green\'s function within the linear response theory. In this study, the Born potential, including central and non-central interatomic forces, and a supercell model are used. The results show a notable shift of the main Raman peak towards lower energies, in comparison with the bulk crystalline Si case. This shift is compared with the experimental data and discussed within the quantum confinement framework.},

note = {The Sixth International Conference on Low Dimensional Structures and Devices},

keywords = {Phonons, Raman scattering, Silicon nanowires},

pubstate = {published},

tppubtype = {article}

}