Rodrigo G. Amorim

@article{Cardinot2026,

title = {Unraveling the electronic properties of twisted C3N bilayers using the extended Hückel method},

author = {Renata A. Cardinot and Daiara Faria and Márcio F. Santos and Adriano S. Martins and Rodrigo G. Amorim},

doi = {10.1016/j.surfin.2026.109974},

issn = {2468-0230},

year  = {2026},

date = {2026-09-16},

journal = {Surfaces and Interfaces},

volume = {97},

publisher = {Elsevier BV},

abstract = {Layer rotations of two dimensional (2D) materials provide a novel degree of freedom for tailoring the electronic behavior of complex surfaces and interfaces. The twisted systems present very large supercells making the calculations with post-DFT methods challenging. Here, we use the extended Hückel method (EHM) to access the electronic properties of 2D twisted carbon nitride (C3N) bilayers. We employ computational target techniques such as density functional theory (DFT) and GW approximation as background methods in the EHM. Specifically, we obtain optimal wavefunction parameters and orbital onsite energies that best capture the electronic structure of C3N monolayer. Our results show excellent agreement in indirect band gaps, overall band structures, and density of states. Remarkably, the same parameter set can be directly transferred to high-symmetry stackings and small/large-angles twisted C3N bilayers without refitting. Overall agreement with DFT results was obtained, reproducing emergent features such as kagome patterns at small twisting angles, as well as trends in band gaps, band splittings, and band mixing. In addition, it effectively describes the bandgap control induced by the layers rotation. Furthermore, our results demonstrate the possibility of predicting the electronic properties of large twisted C3N bilayers, not previously reported in GW calculations, using an EHM fit to GW monolayer results. Therefore, the EHM enables the study of systems ranging from monolayer to massive complex structures with low computing cost, paving the way for future applications of 2D surface materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sunee2026,

title = {Highly sensitive acetoin sensors using O-functionalized S-vacancy MoS2},

author = {T. Sunee and N. Thatsami and R. G. Amorim and S. Krongsuk and S. Pinitsoontorn and T. Hussain and N. Nasiri and T. Kaewmaraya},

doi = {10.1016/j.apsusc.2026.166588},

issn = {0169-4332},

year  = {2026},

date = {2026-07-01},

journal = {Applied Surface Science},

volume = {733},

publisher = {Elsevier BV},

abstract = {Volatile organic compounds (VOCs) in exhaled human breath, key indicators of early-stage lung cancer, typically appear at ultra-trace concentrations in the parts-per-billion (ppb) range, making their detection under ambient conditions challenging. In this study, we employ first-principles density functional theory (DFT) combined with statistical analyses and the non-equilibrium Green’s function (NEGF) formalism to investigate the gas-sensing capabilities of MoS2, sulfur-vacancy-MoS2 (VS-MoS2), and oxygen-functionalized-sulfur-vacancy MoS2 (O2-VS-MoS2) toward three key VOCs, including 3-hydroxybutanone (3HB), isoprene (ISO), and ethylbenzene (ETB). We show that MoS2, VS-MoS2, and O2-VS-MoS2 all exhibit selectivity toward 3HB detection in the presence of major ambient gases (i.e., N2, O2, H2O, and CO2). Among them, O2-VS-MoS2 demonstrates the highest sensing performance, originating from the formation of robust interfacial H-O bonds arising from the orbital hybridization between the H-1s states of 3HB and the O-2pz orbitals of O2-VS-MoS2. This bond interaction induces pronounced modulation of the electronic structure, facilitating enhanced charge transfer and improved detection characteristics. Additionally, our quantum mechanical-derived microscopic findings enable the determination of macroscopic sensing metrics. The O2-VS-MoS2-based sensor achieves an ultrahigh 3HB detectability of 60.5 (216.5) ppb (ng/L) at room temperature, accompanied by an ultrafast response time of 1.24 × 10−1 ms. The current–voltage (I–V) characteristics further reveal a pronounced contrast upon gas exposure, confirming its exceptional sensitivity. These results position O2-VS-MoS2 as a highly promising platform for rapid, selective, and sensitive breath-based diagnostics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{daSilva2026,

title = {MoSe _2 /WSSe Heterostructure for Photocatalytic Water Splitting Applications: A Density Functional Theory Study},

author = {Karina A. C. 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{Amorim2026b,

title = {Advancing Dry Powder Inhalers: A Complete Workflow for Carrier-Based Formulation Development},

author = {Rodrigo Amorim and Navneet Sharma and Molly Gallagher and Christopher Bock and Kimberly B. Shepard and Beatriz Noriega-Fernandes},

doi = {10.3390/pharmaceutics18020246},

issn = {1999-4923},

year  = {2026},

date = {2026-02-15},

journal = {Pharmaceutics},

volume = {18},

number = {2},

publisher = {MDPI AG},

abstract = {<jats:p>Background/Objectives: Carrier-based dry powder inhaler (DPI) formulations remain the predominant platform for respiratory drug delivery. However, integrated development frameworks that align upstream particle engineering with downstream manufacturing are underdeveloped. This study aimed to develop a comprehensive Quality-by-Design (QbD) strategy that systematically connects jet milling, formulation design, and blending scale-up for carrier-based DPI products containing micronized crystalline active pharmaceutical ingredient (API). Methods: Phenytoin was selected as a model API to investigate process–formulation–performance relationships. Jet milling parameters were optimized to generate three distinct API particle size distributions while monitoring solid-state integrity. A design of experiments (DoE) evaluated the impact of API particle size and lactose fines level on aerodynamic performance (fine particle fraction, FPF) and powder processability (flowability, compressibility). High-shear and low-shear blending techniques were compared, and a novel V-shell blending scale-up methodology was developed based on maintaining particle fall velocity and total strain across multiple scales (one-, two-, and eight-quart). Results: Optimized jet milling produced inhalation grade API particles with controlled amorphous content localized to high-energy processes. DoE analysis identified a design space in which API Dv90 of 2.9–4.5 µm and coarse lactose <96% maximized both aerosolization and blend flowability. Low-shear blending achieved superior lung delivery (FPF 62.6 ± 1.7%) compared with high-shear micing (50.1 ± 1.5%). The particle-velocity-based scale up strategy produced statistically equivalent FPF and ED across all scales (p < 0.01), with content uniformity (RSD ≤ 5%) and variability comparable to commercial DPIs. Conclusions: This integrated QbD framework demonstrates that the co-optimization of particle size engineering, formulation composition, and blending dynamics is essential for achieving robust and scalable DPI products. The approach offers a material-sparing, efficient pathway from API characterization through commercial scale manufacturing and is broadly applicable to respiratory drug development.</jats:p>},

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},

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{Barbosa2025,

title = {Synergistic Experimental and Theoretical Studies on Pesticide Detection in River samples Using Faujasite-CTAB Modified Carbon Paste Electrode},

author = {Cybelle C. C. M. Barbosa and Barbara L. Ramos and Elivelton A. Ferreira and Rodrigo G. Amorim and Ramon S. Silva and Rodrigo Della Noce and Adriana E. Carvalho and Mendelssolm K. Pietre},

doi = {10.1007/s11270-025-08787-1},

issn = {1573-2932},

year  = {2025},

date = {2025-11-01},

journal = {Water Air Soil Pollut},

volume = {237},

number = {2},

publisher = {Springer Science and Business Media LLC},

abstract = {This study presents the development and electroanalytical application of a low-cost, sensitive, and environmentally friendly voltammetric sensor for the detection of carbendazim (CBZ) in surface water samples. The sensor is based on carbon paste electrode (CPE) modified with faujasite zeolites (Fau) and faujasite functionalized with CTAB (Fau-CTAB). The insertion of zeolites as a modifier increases the effective area of the electrodes, raising the sensitivity of the system. The precision of the developed method shows satisfactory repeatability and reproducibility with respect to the obtained results. The analytical curve exhibits two linear regions, where the calculated detection and quantification limits are 0.0124 µmol L−1 and 0. 0377 µmol L−1, respectively. In this sense, the proposed sensor is successfully applied to determine traces of CBZ in surface water samples from the Paraiba do Sul River, achieving recovery values ranging from 98.91 to 103.61%. Additionally, a theoretical model based on density functional theory (DFT) calculations is proposed to evaluate the interactions between CTAB and CBZ. This model provides theoretical insights that align with experimental observations, offering a clearer physical understanding of these interactions.},

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 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{daSilva2025,

title = {Dual Pathways, One Framework: Theoretical Insights into the Benzimidazole × Benzodiazepine Crossroads from textito -Phenylenediamine and 2-Cyanoacrylate Derivatives},

author = {Ramon S. Silva and Ana J. F. Souza and Diego P. Sangi and Rodrigo G. Amorim},

doi = {10.1021/acsomega.5c05925},

issn = {2470-1343},

year  = {2025},

date = {2025-10-21},

urldate = {2025-10-21},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {Ketene dithioacetals represent a significant class of molecules with a pivotal role in organic synthesis, particularly as versatile building blocks for the development of novel pharmaceutical compounds. We employed density functional theory (DFT) calculations in both ethanol and the gas phase to elucidate the specific mechanism of the reaction between methyl 2-cyano-3,3-bis(methylthio)acrylate and o-phenylenediamine. This approach provides a theoretical basis for understanding the system’s behavior and reactivity at the molecular scale. Our study evaluates the competition between two reported products: 4-methylsulfanyl-2-oxo-2,5-dihydro-1H-benzo[b][1,4]diazepine-3-carbonitrile and methyl 2-cyano-2-(1,3-dihydro-2H-benzo[d]imidazole-2-ylidene)acetate. The present findings reveal that both reactions are exothermic, with the formation of methyl 2-cyano-2-(1,3-dihydro-2H-benzo[d]imidazole-2-ylidene)acetate being more thermodynamically favorable. This combination of experimental evidence and computational analysis bridges the gap between synthetic applications and mechanistic understanding, enhancing the design and optimization of organic reactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Rao2025,

title = {NO<mml:math xmlns:mml=},

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 = {2025-10-01},

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{Ferreira2025,

title = {Water desalination and ionic selectivity in kagome-graphene membranes},

author = {Rhayla M. Ferreira and Flávia C. A. Silva and Maria J. F. Silva and Rodrigo G. Amorim and Fábio A. L. Souza and Fernando N. N. Pansini},

doi = {10.1016/j.desal.2025.119375},

issn = {0011-9164},

year  = {2025},

date = {2025-09-01},

journal = {Desalination},

publisher = {Elsevier BV},

abstract = {Nanostructured membranes represent a cutting-edge solution at the forefront of addressing the global water crisis, with great potential to enable next-generation of water desalination technologies. In this scenario, this study investigates the potential of 2- and 3-triangulene Kagome-Graphene (KG) membranes for desalination using Molecular Dynamics (MD) simulations. Simulations were performed with sodium chloride (NaCl) solutions at concentrations of 0.5 M and 1.0 M, under external electric fields (EF) ranging from 0 to 0.53 V nm. The results show that ions exhibit greater mobility than ions, depending of EF strength and the membrane. In higher fields, and migrate in opposite directions, with a nearly complete separation achieved at 0.53 V nm. The 2-triangulene membrane exhibits superior ion rejection and selectivity compared to the 3-triangulene membrane, effectively inhibiting ion transport while maintaining water flux, even in the absence of an applied field. Both systems exhibit non-ohmic ionic transport across the entire spectrum of EF examined, although a transition to an ohmic regime is noted in the low-field limit. At EF 0.18 V nm, nearly complete ion rejection is observed in the 2-triangulene membrane, highlighting its high selectivity and potential for future desalination technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silvério2025,

title = {High inhibition efficiency and hydrogen permeation for novel N-heterocycles of SAE 1020 in HCl solution},

author = {Raquel Leal Silvério and Pedro M. Portugal and Rodrigo G. Amorim and Diego Pereira Sangi and Gabriel Rodrigues Antunes and Lilian Weitzel Coelho and Ravindra Pandey and Elivelton Alves Ferreira},

doi = {10.1016/j.jiec.2025.07.010},

issn = {1226-086X},

year  = {2025},

date = {2025-07-22},

journal = {Journal of Industrial and Engineering Chemistry},

publisher = {Elsevier BV},

abstract = {To safeguard carbon steel during industrial acid pickling, it is essential to create corrosion and atomic hydrogen embrittlement inhibitors that are effective, non-toxic, and easily produced. Here, we synthesized and investigated the efficacy of 2-(nitromethylene)-1,3-oxazinane (NOX) and 2-(nitromethylene)hexahydropyrimidine (NHE) as corrosion inhibitors for SAE 1020 steel in 1.0 mol L−1 HCl aqueous solutions, within a concentration range of 3.7 mmol L−1 to 4.0 mmol L−1. For both inhibitors were obtained, an efficiency up to 82.7% (91.5%) for NHE (NOX), respectively. The NOX compound exhibited a 42.80% inhibitory efficacy of atomic hydrogen permeation. An anomalous behavior was noted in NOX, depending on its concentrations, leading to efficiency reduction. Theoretical calculations were performed using Density Functional Theory (DFT), where it was demonstrated that NOX is an energetically preferable molecule and has smaller binding energy compared with NHE. Two distinct concentrations of NOX molecules were examined, and at a higher concentration, an oxygen atom is released from the molecule and binds to the Fe surface. This phenomenon does not occur at low concentrations, and is ascribed to the anomalous behavior of the NOX molecule. Our finding paves the way for novel and high-efficiency N-heterocycle inhibitors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Kaewmaraya2025,

title = {Highly efficient room-temperature ethylene sensing with molybdenum based transition metal dichalcogenides},

author = {T. Kaewmaraya and Rodrigo G. Amorim and N. Thatsami and P. Moontragoon and S. Pinitsoontorn and H. Bae and H. Lee and N. Nasiri and T. Hussain},

doi = {10.1016/j.apsusc.2025.162984},

issn = {0169-4332},

year  = {2025},

date = {2025-07-01},

journal = {Applied Surface Science},

volume = {697},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Spalenza2025,

title = {Fast recovery and ultrasensitive net-graphene sensor for monitoring SF<mml:math xmlns:mml=},

author = {Pedro Elias Priori Spalenza and Fábio Arthur Leão 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},

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. Souza and Sávio Bastos 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 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{moraes2024high,

title = {High Efficiency of Myclobutanil Adsorption by CTAB-zeolite Structures: Experimental Evidence Meets Theoretical Investigation},

author = {Caio S Moraes and Patrícia A Carneiro and Diêgo N Faria and Daniel F Cipriano and Jair CC Freitas and Rodrigo G. Amorim and Ramon S Silva and Mendelssolm K Pietre},

url = {https://link.springer.com/article/10.1007/s12633-024-02950-9},

doi = {doi.org/10.1007/s12633-024-02950-9},

year  = {2024},

date = {2024-03-25},

urldate = {2024-03-25},

journal = {Silicon},

pages = {1–17},

publisher = {Springer},

abstract = {Pesticides effectively manage fungal diseases in fruits and vegetables; however, their toxicity poses significant environmental risks to human beings. Consequently, the chemical industry faces a daunting challenge in controlling or eliminating the presence of pesticides in the natural environment. The present work reports the synthesis of zeolitic materials with distinct structural properties (starting from the layered precursor PREFER and 3D-faujasite) and their use for the removal of the pesticide myclobutanil. The PREFER sample underwent two distinct treatments: external functionalization with CTAB and layers separation (delamination). On the other hand, external functionalization of the faujasite surface with different CTAB contents was performed. The results showed that the potentially delaminated PREFER sample (PREFER-CTAB-90ºC) performed better in removing the pesticide among all the samples due to the higher availability of CTAB on their exposed lamellae. In contrast, the samples with a double-layered arrangement of CTAB chains presented better pesticide removal performance in comparison with the samples with a single CTAB arrangement. DFT calculations were performed to elucidate the interaction mechanism occurring between myclobutanil and CTAB. The obtained results indicate that the adsorption of myclobutanil by two CTAB molecules is more efficient than a single CTAB; the calculated binding energy considering two CTAB molecules in the process was nearly four times larger than for a single CTAB. The theoretical data provided validation for the adsorbent performances, including a detailed discussion of molecular mechanisms (with and without solvent effects). This proof-of-principle study emphasizes the significant potential of CTAB-functionalized zeolite in removing myclobutanil. This represents an important advancement toward better understanding and harnessing the capabilities of this material for effective and efficient pesticide removal.},

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{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 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{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 Melo Rodrigues and Fábio Arthur Arthur Leão 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{D3CP04267G,

title = {Topological Line Defects in Hexagonal SiC Monolayer},

author = {Wallace P. Morais and Guilherme Janone Inacio and Rodrigo G. Amorim and Wendel Silva Paz and Fernando Nespoli Nassar Pansini and Fábio Arthur Arthur Leão Souza},

url = {http://dx.doi.org/10.1039/D3CP04267G},

doi = {10.1039/D3CP04267G},

year  = {2023},

date = {2023-11-21},

urldate = {2023-01-01},

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

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {Defect engineering of two-dimensional (2D) materials offer an unprecedented route to increase their functionality and broaden their applicability. In light of the recent synthesis of the 2D Silicon Carbide (SiC), a deep understanding of the effect of defects on the physical and chemical properties of this new SiC allotrope becomes highly desirable. This study investigates 585 extended line defects (ELDs) in hexagonal SiC considering three types of interstitial atom pairs (SiSi-, SiC-, and CC-ELD) and using computational methods like Density Functional Theory, Born-Oppenheimer Molecular Dynamics, and Kinetic Monte-Carlo (KMC). Results show that the formation of all ELD systems is endothermic, with the CC-ELD structure showing the highest stability at 300 K. To further characterize the ELDs, simulated Scanning Tunneling Microscopy (STM) is employed, and successfully allow identify and distinguish the three types of ELDs. Although pristine SiC has a direct band gap of 2.48 eV, the presence of ELDs introduces mid-gap states derived from the $p_z$ orbitals at the defect sites. Furthermore, our findings reveal that the ELD region displays enhanced reactivity towards hydrogen adsorption, which was confirmed by KMC simulations. Overall, this research provides valuable insights into the structural, electronic, and reactivity properties of ELDs in hexagonal SiC monolayers and paves the way for potential applications in areas such as catalysis, optoelectronics, and surface science.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{RODRIGUES2023118087,

title = {Improving the sensitivity of graphyne nanosensor by transition metal doping},

author = {Debora C. M. Rodrigues and Rodrigo G. Amorim and A. Latgé and Pedro Venezuela},

url = {https://www.sciencedirect.com/science/article/pii/S0008622323003329},

doi = {https://doi.org/10.1016/j.carbon.2023.118087},

issn = {0008-6223},

year  = {2023},

date = {2023-01-01},

journal = {Carbon},

volume = {212},

pages = {118087},

abstract = {The concern with air quality and safety urges for design and development of new gas sensors. Graphyne presents comparable electronic mobility and mechanical properties to graphene, with the advantage of naturally allowing single-atom dispersion into acetylenic pores. Therefore, we investigate the detection ability of transition metal (TM: Fe and Ni) doped graphyne (Gy) toward CO, NO, NO2, and CO2 gas molecules. Our aim is to engineer the electronic characteristics and further improve the sensing properties. We model the sensing device using TM-doped Gy nanoribbons (TM-GyNR) using density functional theory combined with non-equilibrium Green’s functions. Most of the gases presented chemical adsorption on the TM-GyNR, with slightly weaker interaction for gas/NiGyNR systems than gas/FeGyNR. These differences produced recovery times compatible with room temperature detectors for CO and NO (NiGyNR) and CO2 (FeGyNR) gases. We obtain gas sensitivity as high as 117% for CO/FeGyNR and 300% for NO2/NiGyNR. Due to mutual differences in binding energies and sensitivity among the gases, NiGyNR and FeGyNR also present high selectivity to distinguish the target molecules. Finally, our findings suggest that TM functionalization of graphynes is a promising strategy for engineering the sensitivity of gas nanosensors.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{VOVUSHA2023101543,

title = {Sensing of sulfur containing toxic gases with double transition metal carbide MXenes},

author = {H. Vovusha and Rodrigo G. Amorim and H. Bae and S. Lee and T. Hussain and H. Lee},

url = {https://www.sciencedirect.com/science/article/pii/S2468519423001702},

doi = {https://doi.org/10.1016/j.mtchem.2023.101543},

issn = {2468-5194},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Materials Today Chemistry},

volume = {30},

pages = {101543},

abstract = {Sensing of sulfur containing gases, such as hydrogen sulfide (H2S) and sulfur dioxide (SO2), on double transition metal carbide MXenes has been studied by means of density functional theory calculations. It is found that both H2S and SO2 strongly physisorbed on M2TiC2Tx (M = Mo, Cr; Tx = O, S, OH) monolayers. The adsorption of H2S is stronger in the case of oxygen termination, (Mo2TiC2O2, Cr2TiC2O2), whereas SO2 has stronger adsorption on sulfur terminated (Mo2TiC2S2, Cr2TiC2S2) monolayers. Binding characteristics of H2S and SO2 are further confirmed with Bader charge transfer, density of states, and charge density differences. Using a statistical thermodynamic analysis, the sensing mechanism of H2S and SO2 is studied under varied pressures and temperature conditions. By means of non-equilibrium Green's function calculations, the sensitivities of H2S and SO2 on the Mo2TiC2S2 monolayer are found to be 16.3%, 10.3%, respectively, which showed promising sensing characteristics. Our results reveal that double transition metal carbide MXenes can be a potential candidate for the sensing of sulfur containing gases.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}