@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{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{https://doi.org/10.1002/qua.25713,

title = {Quantum confinement effects on the harmful-gas-sensing properties of silicon nanowires},

author = {Francisco Santiago and \'{A}lvaro Miranda and Alejandro Trejo and Fernando Salazar and Eliel Carvajal and Miguel Cruz-Irisson and Luis A. P\'{e}rez},

url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.25713},

doi = {https://doi.org/10.1002/qua.25713},

year  = {2018},

date = {2018-01-01},

journal = {International Journal of Quantum Chemistry},

volume = {118},

number = {20},

pages = {e25713},

abstract = {Abstract In this work, the effects of the adsorption of different toxic gas molecules CO, NO, NO2, and SO2 on the electronic structure of hydrogen-passivated, [111]-oriented, silicon nanowires (H-SiNWs), are studied through density functional theory. To analyze the effects of quantum confinement, three nanowire diameters are considered. The results show that the adsorption energies are almost independent of the nanowire diameter with NO2 being the most strongly adsorbed molecule (∼3.44 eV). The electronic structure of small-diameter H-SiNWs is modified due to the creation of isolated defect-like states on molecule adsorption. However, these discrete levels are eventually hybridized with the former nanowire states as the nanowire diameter increases and quantum confinement effects become less evident. Hence, there is a range of small nanowire diameters with distinctive band gaps and adsorption energies for each molecule species.},

keywords = {Density Functional Theory, Nanowires, Sensors, silicon, toxic gases},

pubstate = {published},

tppubtype = {article}

}