Professor Wanderlã Luis Scopel

@article{daSilva2026,

title = {MoSe                    _{2}                    /WSSe Heterostructure for Photocatalytic Water Splitting Applications: A Density Functional Theory Study},

author = {Karina A. C. da Silva and Gabriel B. Cintra and Renan N. Pedrosa and Cesar E. P. Villegas and Rodrigo G. Amorim and Wanderlã L. Scopel and Ravindra Pandey},

doi = {10.1021/acsanm.6c00555},

issn = {2574-0970},

year  = {2026},

date = {2026-04-27},

urldate = {2026-04-27},

journal = {ACS Appl. Nano Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {The worldwide demand for renewable energy resources is rapidly increasing to reduce environmental damage and carbon emissions. To address this, water photocatalysis emerges as a viable approach to producing green energy via hydrogen generation. In this work, we used density functional theory to examine the MoSe2/WSSe heterostructure as a photocatalyst material for water splitting. The energy band gap was adjusted through the application of strain to enhance the photocatalytic activity, maintaining the physical separation between holes and electrons across the MoSe2 and WSSe layers. The applied compressive strain (−2%) aligns the energy levels with the water redox potentials, enhancing the hydrogen evolution reaction (HER) and also leveraging the absorption of photons. In addition, the thermodynamic calculations indicated a low Gibbs free energy for HER, which reinforced the catalytic feasibility of the system. The findings indicate a notable enhancement in efficiency, with a 4-fold increase in it when contrasting absorber thicknesses of 1.0 and 14.0 nm, reaching 39% for a −2% strained configuration. The present results indicate that the heterojunction, when subjected to controlled strain, demonstrates exceptional electronic, optical, and catalytic characteristics for sustainable photocatalysis applications. The progress made in this area has the potential to greatly enhance the evolution of clean and renewable hydrogen generation technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Carvalho2025,

title = {Functionalized graphene sensors for detecting coffee-related compounds},

author = {Gabriel L. Carvalho and João V.B. Del Piero and Flávia C. Assis Silva and Rodrigo G. Amorim and Jair C.C. Freitas and Wanderlã L. Scopel},

doi = {10.1016/j.apsusc.2025.163739},

issn = {0169-4332},

year  = {2025},

date = {2025-11-15},

urldate = {2025-06-00},

journal = {Applied Surface Science},

publisher = {Elsevier BV},

abstract = {Coffee is a globally consumed beverage that needs high quality and production standards. Consequently, concerns regarding its quality are widespread, making the identification of its chemical components and of potential substances resulting from the cultivation process highly desirable. In this work, theoretical calculations based on the density functional theory combined with non-equilibrium Green’s function were employed to assess the potential of graphene-based devices for molecular detection and sensing. The quantum calculations were used to investigate the interaction between graphene-based systems (including pristine graphene and oxygen-containing graphene sheets) and individual molecules such as caffeine, trigonelline, and glyphosate. The binding energy analysis revealed that epoxy- and hydroxyl-functionalized graphene sheets exhibit a stronger interaction with the target molecules in comparison with pristine graphene. The transmission curve obtained for each molecule allowed the identification of individual molecules on the devices based on conductance changes. Since reduced graphene oxide (rGO) is known to contain a distribution of oxygen functional groups (such as epoxy and hydroxyl groups) surrounded by large regions of interconnected hexagonal rings of sp-hybridized carbon atoms, the obtained results indicate then that different types of target molecules can be detected using an rGO-based device. This underscores the capability of carbon-based materials to exhibit remarkable sensitivity and selectivity in the detection of organic molecules, which are of special interest for molecular sensing applications in general and for the coffee production sector in particular.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@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{Spalenza2025b,

title = {Reliable Detection of SF6 Breakdown Byproducts Using 2D Non-Hexagonal Carbon Allotrope Nanosheets},

author = {Pedro Elias Priori Spalenza and Fábio Arthur Leão de Souza and Debora C. M. Rodrigues and Rodrigo G. Amorim and Cesar E. P. Villegas and Wanderlã L. Scopel and Ravindra Pandey},

doi = {10.1021/acsanm.5c03937},

issn = {2574-0970},

year  = {2025},

date = {2025-10-28},

urldate = {2025-10-28},

journal = {ACS Appl. Nano Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {Sulfur hexafluoride (SF6), widely used as an insulating gas in the power industry, decomposes during long-term operation into byproducts such as H2S, SO2, SO2F2, and SOF2. Reliable detection of these compounds is essential, since their type and concentration provide diagnostic signatures of faults in gas-insulated switchgear. We employ density functional theory combined with nonequilibrium Green’s function calculations to evaluate pristine two-dimensional carbon allotropes with nonhexagonal rings, namely Graphene+, T-graphene, and Biphenylene, as potential field-effect nanosensors. To characterize the surfaces’ atomic structures, we simulated scanning tunneling microscopy images for filled states. Each surface exhibits a distinct brightness pattern that allows its identification. All interactions occur via physisorption, enabling rapid recovery and device reusability. Graphene+ uniquely identifies SO2 and SOF2 at a single gate voltage, while T-graphene and Biphenylene selectively detect H2S and SO2. These findings demonstrate that nonhexagonal carbon nanosheets combine high sensitivity, fast recovery, and intrinsic selectivity, underscoring their potential for real-time monitoring of SF6 degradation products in power systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rao2025,

title = {NO
author = {B. Keshav Rao and Debora C.M. Rodrigues and Wanderlã L. Scopel and Rodrigo G. Amorim and Ravindra Pandey},

doi = {10.1016/j.diamond.2025.112672},

issn = {0925-9635},

year  = {2025},

date = {2025-10-00},

urldate = {2025-10-00},

journal = {Diamond and Related Materials},

volume = {158},

publisher = {Elsevier BV},

abstract = {Rapid industrialization has led to environmental conditions that necessitate the design and development of advanced sensing devices capable of detecting gases at minute concentrations. In this paper, we present the design of a graphene-based device incorporating an extended 5-5-8 line defect along with nitrogen as a dopant in the lattice. Its structural, electronic, and transport properties of N-doped defective graphene and the adsorbed configuration with gas molecules, including CO, CO, NO, NH, and NO are investigated based on density functional theory. The results indicate that energetically stable N-doped defective graphene is semi-metallic and exhibits n-type doping characteristics. It interacts strongly with NO and NO compared to CO, CO, and NH molecules. Electron transport calculations using the non-equilibrium Green’s Function method for N-doped system reveal the presence of an additional transmission channel at the Fermi level in comparison with a bare one, which significantly diminishes upon adsorption of NO/NO gases. Furthermore, NO and NO gases desorb more rapidly under UV radiation at room temperature. These results suggest that N-doped defective graphene can be a candidate nanomaterial for sensing NO and NO gas molecules.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Cintra2025,

title = {Exploring Li intercalation in WSSe/Silicene heterostructures for Li-ion battery anodes},

author = {Gabriel Borelli Cintra and Renan Narciso Pedrosa and Wanderlã L. Scopel and Rodrigo G. Amorim and C. Moyses Araujo},

doi = {10.1016/j.surfin.2025.106802},

issn = {2468-0230},

year  = {2025},

date = {2025-09-01},

urldate = {2025-09-01},

journal = {Surfaces and Interfaces},

volume = {72},

publisher = {Elsevier BV},

abstract = {The interfacing 2D materials are promising candidates for excellent anodes focusing on energy storage Li-battery. With van der Waals gaps, these materials present genuine ion diffusion channels for lithium. In this context, we explore the incorporation of Li atoms in the WSSe/Silicene heterostructure employing ab initio calculations. It is worth mentioning that the pristine interface has a metallic behavior. Our findings reveal that intercalated lithium is more energetically favorable than it adsorbed on the surfaces of heterostructure and their counterparts. To access the lithium ionic diffusion on the material, two distinct migration barriers were examined, where the lowest had an ionic diffusion energy barrier of 0.34 eV. One interesting finding consists of an open circuit voltage (OCV) for the former case, which shows a small variation, indicating a low deviation of voltages for a small Li concentration. The results indicate a maximum volume expansion of only 0.86%, which suggests favorable structural tolerance, essential to electrode application. The interface layered 2D materials based on WSSe/Silicene demonstrated an optimistic approach as a Li-ion battery anode.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Spalenza2025,

title = {Fast recovery and ultrasensitive net-graphene sensor for monitoring SF
author = {Pedro Elias Priori Spalenza and Fábio Arthur Leão de Souza and Rodrigo G. Amorim and César E.P. Villegas and Ravindra Pandey and Wanderlã L. Scopel},

doi = {10.1016/j.apsusc.2025.163006},

issn = {0169-4332},

year  = {2025},

date = {2025-03-30},

urldate = {2025-07-00},

journal = {Applied Surface Science},

volume = {698},

publisher = {Elsevier BV},

abstract = {Power industry insulator sulfur hexafluoride (SF) has excellent dielectric properties. However, SF decomposes into by-products over time, making their detection essential for power device evaluation and fault prevention. Recently, 2D materials, especially carbon-based ones, have become excellent gas sensing platforms, expected to lead the next generation of sensors. Because graphitic materials and SF decomposition products have weak van der Waals interactions, functionalization has been the most promising way to improve surface-molecule interactions, but it also presents experimental challenges. We propose monitoring SF degradation with a pristine net-graphene nanosensor to address these issues. Here, density functional theory and non-equilibrium Green’s functions methods are used to study the interaction between net-graphene device and gas-insulated switchgear atmosphere gas (SF, CO, N, H2O, and O), as well as the decomposition products of SF. These molecules are physisorbed on net-graphene, causing p-type doping in the device. The system’s conductance is modulated by molecule-net-graphene interactions, allowing target molecule detection and identification. We propose a field-effect device that can sense SO and HS without cross-selectivity and with a fast recovery time. It is also resistant to O and HO degradation. We found that net-graphene is a promising nanomaterial for real-time monitoring of power industry SF decomposition by-products.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{NarcisoPedrosa2025,

title = {Interlayer Excitons and Radiative Lifetimes in MoSe2/SeWS Bilayers: Implications for Light-Emitting Diodes},

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

url = {https://pubs.acs.org/doi/full/10.1021/acsanm.4c06994},

doi = {10.1021/acsanm.4c06994},

issn = {2574-0970},

year  = {2025},

date = {2025-03-14},

urldate = {2025-03-14},

journal = {ACS Appl. Nano Mater.},

volume = {8},

number = {10},

pages = {5051--5058},

publisher = {American Chemical Society (ACS)},

abstract = {Interlayer excitons, formed by electrical charge transfer between layers of 2D van der Waals heterostructures, are of the utmost importance for light-detection and light-harvesting applications. In particular, Janus-based heterostructures are promising platforms to observe robust interlayer exciton dynamics due to their intrinsic electric field. Here, we carry out ground- and excited-state first-principles calculations, based on the G0W0 approach and the solution of the Bethe–Salpeter equation, to investigate the energetic, electronic, and excitonic properties of MoSe2/WSSe van der Waals heterobilayers. Our results show that the heterojunction presents features of type-II band alignment and tightly bound, long-lived interlayer excitons. Indeed, the lowest dipole-allowed excitonic state possesses an interlayer character and a slight deviation of 12% in its binding energy compared to the lowest-energy intralayer exciton. Furthermore, the interlayer excitons have transition rates ∼55 times smaller than the intralayer ones, which translates into a longer radiative lifetime of dozens of nanoseconds at room temperature. This is up to 2 orders of magnitude greater than that of the lowest-energy intralayer exciton. The findings emphasize the critical role of Janus-based heterojunctions in influencing interlayer exciton radiative lifetimes, indicating that the system possesses considerable potential for application in optoelectronic devices such as a light-emitting diode (LED) or photodetector.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Scopel2025,

title = {Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing},

author = {Wanderlã L. Scopel and Fábio A. L. de Souza and Sávio Bastos de Souza and Rodrigo G. Amorim and Ralph H Scheicher},

url = {https://pubs.rsc.org/th/content/articlelanding/2025/nr/d4nr03359k},

doi = {10.1088/1361-6528/adac67},

issn = {1361-6528},

year  = {2025},

date = {2025-01-21},

urldate = {2025-01-21},

journal = {Nanotechnology},

publisher = {IOP Publishing},

abstract = {The growing world population and climate change are key drivers for the increasing pursuit of more efficient and environmentally-safe food production. In this scenario, the large scale use of herbicides demands the development new technologies to control
and monitor the application of these compounds, due to their several environmental and health-related problems. Motivated by all these issues, in this work, a hybrid graphene/boron nitride nanopore is explore to detect/identify herbicide molecules (Glyphosate, AMPA, Diuron, and 2,4-D). Solid-state nanopores based on 2D materials have been widely explored as novel generation sensors capable of single-molecule resolution. The present investigation combines the density functional theory (DFT) and non-equilibrium Green’s function (NEGF) method to assess the interaction of each herbicide with the nanopore and how its interaction modulates the device’s electronic
transport properties. The device’s sensitivity spreads from 9.0 up to 27.0% when probed at different gate voltage values. Overall, the proposed device seems to be sensitive and selective to be considered as a promising single-molecule herbicide sensor.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Amorim2025,

title = {Detection and distinction of amino acids and post-translational modifications with gold nanojunctions},

author = {Rodrigo G. Amorim and Filipe C. D. A. Lima and Fábio Arthur Leão de Souza and Wanderlã L. Scopel and Jariyanee Prasongkit and Ralph H. Scheicher},

url = {https://pubs.rsc.org/th/content/articlelanding/2025/nr/d4nr03359k},

doi = {10.1039/d4nr03359k},

issn = {2040-3372},

year  = {2025},

date = {2025-01-01},

urldate = {2025-01-01},

journal = {Nanoscale},

publisher = {Royal Society of Chemistry (RSC)},

abstract = {Amino acids are fundamental building blocks of proteins, playing critical roles in medical diagnostics, environmental monitoring, and biomarker identification. The development of nanoscale electronic sensors capable of single-amino-acid recognition has gained significant attention due to their potential for label-free, real-time detection. In this study, we investigate the electronic transport properties of amino acids in two gold-based nanodevices with distinct architectures: a gold nanojunction and a gold-capacitor system. Using density functional theory (DFT) in combination with nonequilibrium Green's function (NEGF) calculations, we explore the sensing mechanism and conductance variations induced by different amino acids, including select phosphorylated variants. Each device was assigned a reference amino acid, F (M), for a capacitor (nanojunction) to differentiate its conductance from other molecules. Our results reveal distinct conductance that enables amino acid classification based on their electronic signatures, demonstrating that molecular discrimination is primarily governed by conductance variations as a function of the binding energy differences. The nanojunction exhibited remarkable differentiation for the amino acids S, pS, Y, and pY, rendering it especially proficient in distinguishing between structurally analogous molecules. These findings highlight the strong potential of gold-based nanodevices for precise amino acid detection, paving the way for advancements in biosensing technologies, molecular diagnostics, and biomedical applications.},

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}

}