Professor Wanderlã Luis Scopel

@article{DelPiero2024,

title = {Vanadium incorporation in 2D-layered MoSe2},

author = {João V B Del Piero and Roberto H. Miwa and Wanderlã L. Scopel},

url = {https://iopscience.iop.org/article/10.1088/1361-648X/ad8abb/meta},

doi = {10.1088/1361-648x/ad8abb},

issn = {1361-648X},

year  = {2025},

date = {2025-11-11},

urldate = {2025-01-27},

journal = {J. Phys.: Condens. Matter},

volume = {37},

number = {4},

publisher = {IOP Publishing},

abstract = {Recent advances in experimental techniques have made it possible to manipulate the structural and electronic properties of two-dimensional layered materials (2DM) through interaction with foreign atoms. Using quantum mechanics calculations based on the density functional theory, we explored the dependency of the structural, energetic, electronic, and magnetic properties of the interaction between Vanadium (V) atoms and monolayer and bilayer MoSe2. Spin-polarized metallic behavior was observed for high V concentration, and a semiconductor/metal interface emerged due to V adsorption on top of BL MoSe2. Our research demonstrated that the functionalization of 2D materials makes an important contribution to the design of spintronic devices based on a 2D-layered materials platform.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{spalenza2024high,

title = {High density nanopore 3-triangulene kagome lattice},

author = {Pedro Spalenza and Fábio AL Souza and Rodrigo G. Amorim and Ralph H Scheicher and Wanderlã L. Scopel},

url = {https://pubs.rsc.org/en/content/articlehtml/2024/nr/d4nr00910j},

doi = {10.1039/D4NR00910J },

year  = {2024},

date = {2024-04-11},

urldate = {2024-01-01},

journal = {Nanoscale},

publisher = {Royal Society of Chemistry},

abstract = {Nanopore-containing two-dimensional materials have been explored for a wide range of applications including filtration, sensing, catalysis, energy storage and conversion. Triangulenes have recently been experimentally synthesized in a variety of sizes. In this regard, using these systems as building blocks, we theoretically examined 3-triangulene kagome crystals with inherent holes of ∼12 Å diameter and a greater density array of nanopores (≥1013 cm−2) compared to conventional 2D systems. The energetic, electronic, and transport properties of pristine and B/N-doped 3-triangulene kagome crystals were evaluated through a combination of density functional theory and non-equilibrium Green's function method. The simulated scanning tunneling microscopy images clearly capture electronic perturbation around the doped sites, which can be used to distinguish the pristine system from the doped systems. The viability of precisely controlling the band structure and transport properties by changing the type and concentration of doping atoms is demonstrated. The findings presented herein can potentially widen the applicability of these systems that combine unique electronic properties and intrinsically high-density pores, which can pave the way for the next generation of nanopore-based devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{pedrosa2024optical,

title = {Optical properties enhancement via WSSe/silicene solar cell junctions},

author = {Renan Narciso Pedrosa and Cesar EP Villegas and Alexandre Reily Rocha and Rodrigo G. Amorim and Wanderlã L. Scopel},

url = {https://pubs.rsc.org/en/content/articlehtml/2024/ya/d3ya00529a},

doi = {10.1039/D3YA00529A},

year  = {2024},

date = {2024-03-04},

urldate = {2024-03-04},

journal = {Energy Advances},

volume = {3},

number = {4},

pages = {821–828},

publisher = {Royal Society of Chemistry},

abstract = {2D Janus monolayers exhibit nanoscale asymmetric surface organization along the out-of-plane direction and have recently emerged as a class of 2D materials. In this work, we investigate the energetic, electronic, and optical properties of the vertical van der Waals stack between WSSe and silicene monolayers based on first-principles calculations. The Janus/silicene interface formation is driven by an exothermic process, and charge transfer from the silicene to the Janus monolayer is observed. The intrinsic properties of silicene and Janus are preserved despite the stacking of the parts. The Bethe–Salpeter equation (BSE) was used to understand the contact influence on the optical absorption spectrum of the vertical interface. Our findings reveal that the power conversion energy (PCE) of the heterostructure is boosted 2.42 times higher than that of the Janus monolayer. Thus, due to its PCE and transparent electrical contact, the heterojunction is a promising candidate for use as a photovoltaic device compared to its counterparts.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3CP05358J,

title = {Boron-Doped Graphene Topological Defects: Unveiling High Sensitivity to NO Gas Molecules for Gas Sensing Applications},

author = {B. Keshav Rao and Tadeu Luiz Gomes Cabral and Debora Carvalho de Melo Rodrigues and Fábio Arthur Arthur Leão de Souza and Wanderlã L. Scopel and Rodrigo G. Amorim and Ravi Pandey},

url = {http://dx.doi.org/10.1039/D3CP05358J},

doi = {10.1039/D3CP05358J},

year  = {2024},

date = {2024-01-03},

urldate = {2024-01-03},

journal = {Phys. Chem. Chem. Phys.},

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {Global air quality has deteriorated significantly in recent years due to factors such as a large number of combustion cars and the transformation industry. This issue presents great opportunities for developing a new category of gas sensors that are highly sensitive and selective. In this paper, we consider B-doped graphene consisting of a 5-5-8 line defect to assess its sensitivity to various gas molecules such as CO, CO2, NO, and NH3. Calculations based on the density functional theory find that the B dopant is energetically stable and leads to p-type doping in the lattice. Theoretical Scanning Tunneling Microscopy image has generated defect fingerprints that show a distinct bright spot at the dopant site, distinguishing it from those observed for the defective graphene. The results predict the defective B-doped graphene to be metallic, which displays a preference for binding with NO and NH3 over CO and CO2 molecules. The charge transfer between the molecule and monolayer differs in the cases of physisorbed CO/CO2 and chemisorbed NO/NH3. The electron transport calculations based on the non-equilibrium Green’s Function method predict a relatively high level of sensitivity for the NO molecule relative to the other molecules considered. The calculated recovery time agrees with the experimental results at room temperature for NH3 at visible and for NO at UV radiation. Finally, the results establish B-doped defective graphene as a highly promising material for NO gas sensors at the nanoscale.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3CP05358Jb,

title = {Boron-doped graphene topological defects: unveiling high sensitivity to NO molecule for gas sensing applications},

author = {B. Keshav Rao and Tadeu Luiz Gomes Cabral and Debora Carvalho de Melo Rodrigues and Fábio A. L. Souza and Wanderlã L. Scopel and Rodrigo G. Amorim and Ravindra Pandey},

url = {http://dx.doi.org/10.1039/D3CP05358J},

doi = {10.1039/D3CP05358J},

year  = {2024},

date = {2024-01-03},

urldate = {2024-01-01},

journal = {Phys. Chem. Chem. Phys.},

volume = {26},

issue = {5},

pages = {4466-4473},

publisher = {The Royal Society of Chemistry},

abstract = {Global air quality has deteriorated significantly in recent years due to large emissions from the transformation industry and combustion vehicles. This issue requires the development of portable, highly sensitive, and selective gas sensors. Nanostructured materials, including defective graphene, have emerged as promising candidates for such applications. In this work, we investigated the B-doped topological line defect in graphene as a sensing material for various gas molecules (CO, CO2, NO, and NH3) based on a combination of density functional theory and the non-equilibrium Green's function method. The electronic transport calculations reveal that the electric current can be confined to the line defect region by gate voltage control, revealing highly reactive sites. The B-doped topological line defect is metallic, favoring the adsorption of NO and NH3 over CO and CO2 molecules. We notice changes in the conductance after gas molecule adsorption, producing a sensitivity of 50% (16%) for NO (NH3). In addition, the recovery time for nitride gases was calculated for different temperatures and radiation frequencies. At 300 K the ultraviolet (UV) has a fast recovery time compared to the visible (VIS) one by about two orders of magnitude. This study gives an understanding of how engineering transport properties at the microscopic level (by topological line defect and chemical B-doping) leads to promising nanosensors for detecting nitride gas.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.3c03123,

title = {Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties},

author = {Wanderlã L. Scopel and F. Crasto de Lima and Pedro H. Souza and José E. Padilha and Roberto H. Miwa},

url = {https://doi.org/10.1021/acs.jpcc.3c03123},

doi = {10.1021/acs.jpcc.3c03123},

year  = {2023},

date = {2023-01-01},

journal = {The Journal of Physical Chemistry C},

volume = {127},

number = {35},

pages = {17556-17566},

abstract = {Currently, solid interfaces composed of two-dimensional materials (2D) in contact with metal surfaces (m-surf) have been the subject of intense research, where the borophene bilayer (BBL) has been considered a prominent material for the development of electronic devices based on 2D platforms. In this work, we present a theoretical study of the energetic, structural, and electronic properties of the BBL/m-surf interface, with m-surf = Ag(111), Au(111), and Al(111) surfaces, and the electronic transport properties of BBL channels connected to the BBL/m-surf top contacts. We find that the BBL becomes metallized due to hybridization with the metal surface states, resulting in Ohmic contacts between BBL and m-surf. However, the projected wavefunctions indicate that the inner and top-most boron layers have a weaker interaction with the m-surf, thus retaining their semiconducting character. The net charge transfers reveal that BBL has become n-type (p-type) doped for m-surf = Ag and Al (= Au). A thorough structural characterization of the BBL/m-surf interface, using a series of simulations of X-ray photoelectron spectra, shows that the formation of the BBL/m-surf interface is characterized by a red shift of the B-1s spectra. Further electronic transport results revealed the emergence of a Schottky barrier between 0.1 and 0.2 eV between the BBL/m-surf contact and the BBL channels. We believe that our findings are timely, bringing important contributions to the applicability of BBLs for developing 2D electronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D2CP03666E,

title = {Combined computational and experimental study about the incorporation of phosphorus into the structure of graphene oxide},

author = {Tainara L. G. Costa and Mariana A. Vieira and Gustavo R. Gonçalves and Daniel F. Cipriano and Valdemar Lacerda and Arlan S. Gonçalves and Wanderlã L. Scopel and Abner Siervo and Jair C. C. Freitas},

url = {http://dx.doi.org/10.1039/D2CP03666E},

doi = {10.1039/D2CP03666E},

year  = {2023},

date = {2023-01-01},

journal = {Phys. Chem. Chem. Phys.},

volume = {25},

issue = {9},

pages = {6927-6943},

publisher = {The Royal Society of Chemistry},

abstract = {Phosphorus-containing graphene-based hybrids are materials with outstanding properties for diverse applications. In this work, an easy route to produce phosphorus-graphene oxide hybrid materials is described, involving the use of variable amounts of H3PO4 and H2SO4 during the reaction of oxidation of a graphitic precursor. The physical and chemical features of the hybrids change significantly with the variation in the acid amounts used in the syntheses. XPS and solid-state 13C and 31P NMR results show that the hybrids contain large amounts of oxygen functional groups, with the phosphorus incorporation proceeding mostly through the formation of phosphate-like linkages and other functions with C–O–P bonds. The experimental findings are supported by DFT calculations, which allow the assessment of the energetics and the geometry of the interaction between phosphate groups and graphene-based models; these calculations are also used to predict the chemical shifts in the 31P and 13C NMR spectra of the models, which show good agreement with the experimentally observed solid-state NMR spectra.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{SILVEIRA2023122570,

title = {A comprehensive study of the reduction of nitrate on natural FeTiO3: Photocatalysis and DFT calculations},

author = {Jefferson E. Silveira and Aramille S. Souza and Fernando N. N. Pansini and Alyson R. Ribeiro and Wanderlã L. Scopel and Juan A. Zazo and Jose A. Casas and Wendel S. Paz},

url = {https://www.sciencedirect.com/science/article/pii/S1383586622021268},

doi = {https://doi.org/10.1016/j.seppur.2022.122570},

issn = {1383-5866},

year  = {2023},

date = {2023-01-01},

journal = {Separation and Purification Technology},

volume = {306},

pages = {122570},

abstract = {Experimental and theoretical investigation of the capacity of the natural ilmenite (FeTiO3) to reduce nitrate (NO3−) from ultra-pure and mineral water is presented. A comprehensive mechanism of NO3− photocatalytic transformation is proposed regarding the density functional theory (DFT) calculations and the photocatalytic reduction of nitrate. When ultra-pure water is employed, the nitrate is totally converted to NOX (2%) and N2 (98%) after 210 min. Additionally, using the stoichiometric dose of oxalate, the nitrate also vanishes from the mineral water, forming NO2−, NOX, and N2 as products. Thus, the findings reveal that natural ilmenite can be a great candidate for reducing NO3− in contaminated water.},

keywords = {DFT, Ilmenite, Nitrate, Photoreduction},

pubstate = {published},

tppubtype = {article}

}

@article{AMBROZIO2023100091,

title = {Combined experimental and computational 1H NMR study of water adsorption onto graphenic materials},

author = {Alan R. Ambrozio and Thierry R. Lopes and Daniel F. Cipriano and Fábio A. L. Souza and Wanderlã L. Scopel and Jair C. C. Freitas},

url = {https://www.sciencedirect.com/science/article/pii/S2666441022000619},

doi = {https://doi.org/10.1016/j.jmro.2022.100091},

issn = {2666-4410},

year  = {2023},

date = {2023-01-01},

journal = {Journal of Magnetic Resonance Open},

volume = {14-15},

pages = {100091},

abstract = {The effects caused by the interaction with graphene-like layers on the 1H NMR spectra of water molecules adsorbed onto porous carbon materials were investigated by a combination of shielding calculations using density functional theory (DFT) and 1H NMR experiments. Experimental 1H NMR spectra were recorded for different water-containing carbon materials (activated carbons and milled graphite samples); the 1H NMR signals due to adsorbed water in these materials showed a strong shielding effect caused by the electron currents present in the graphene-like layers. This effect was enhanced for activated carbons prepared at high heat treatment temperatures and for milled graphite samples with short milling times, evidencing that the structural organization of the graphene-like layers was the key feature defining the magnitude of the shielding on the 1H nuclei in the water molecules adsorbed by the analyzed materials. The DFT calculations of the shielding sensed by these 1H nuclei showed an increased interaction with the graphitic layers as the distance between these layers (representing the pore size) was reduced. A continuous decrease of the 1H NMR chemical shift was then predicted for pores of smaller sizes, in good agreement with the experimental findings. These calculations also showed a large dispersion of chemical shifts for the several 1H nuclei in the water clusters, attributed to intermolecular interactions and to shielding variations within the pores. This dispersion, combined with the effects due to the locally anisotropic diamagnetic susceptibility of graphite-like crystallites, are the main contributions to the broadening of the 1H NMR signals associated with water adsorbed onto porous carbon materials.},

keywords = {DFT, Graphenic materials, H NMR, Water adsorption},

pubstate = {published},

tppubtype = {article}

}