Todas as Publicações do INCT-MI

@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{Buzelli2025,

title = {Machine learning-based analysis of electronic properties as predictors of anticholinesterase activity in chalcone derivatives},

author = {Thiago Buzelli and Bruno Ipaves and Felipe Gollino and Wanda Pereira Almeida and Douglas Soares Galvão and Pedro Alves da Silva Autreto},

doi = {10.1016/j.comptc.2025.115268},

issn = {2210-271X},

year  = {2025},

date = {2025-07-00},

urldate = {2025-07-00},

journal = {Computational and Theoretical Chemistry},

volume = {1249},

publisher = {Elsevier BV},

abstract = {In this study, we investigated the correlation between the electronic properties of anticholinesterase compounds and their biological activity. While this correlation has been effectively explored in previous studies, we employed a more advanced approach: machine learning. We analyzed a set of 22 molecules sharing a similar chalcone skeleton, categorizing them into two groups based on their IC50 indices: high and low activity. Using the open-source software Orca, we calculated the geometries and electronic structures of these molecules. Over a hundred parameters were extracted, including Mulliken and Lowdin electronic populations, molecular orbital energies, and Mayer’s free valences, forming the foundation for machine learning features. Through our analysis, we developed models capable of distinguishing between the two groups. Notably, the most informative descriptor relied solely on electronic populations and orbital energies. Identifying computationally relevant properties for biological activity enhances drug development efficiency, saving time and resources. },

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 = {2025-07-00},

urldate = {2025-07-00},

journal = {Applied Surface Science},

volume = {697},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sousa2025b,

title = {Optical spectroscopy of defects in atomically thin transition metal dichalcogenides},

author = {Frederico B. Sousa and Kazunori Fujisawa and Felipe Menescal and Matheus J. S. Matos and Marcos A. Pimenta and Helio Chacham and Mauricio Terrones and Leandro M. Malard and Bruno R. Carvalho},

doi = {10.1063/5.0251288},

issn = {1931-9401},

year  = {2025},

date = {2025-05-28},

urldate = {2025-06-01},

volume = {12},

number = {2},

publisher = {AIP Publishing},

abstract = {In this review, we address the optical signatures of defects in two-dimensional transition metal dichalcogenides (2D TMDs), whether they occur unintentionally during growth or are deliberately introduced post-growth. We detail their primary responses as probed by photoluminescence (PL), magneto-PL, Raman, tip-enhanced PL and Raman, and nonlinear spectroscopies. Defects significantly impact the electronic, vibrational, magneto-optical, and nonlinear properties of TMDs, influencing outcomes based on application needs. This comprehensive overview highlights the distinctive optical fingerprints of various defects, providing guidance for their identification and characterization. Additionally, we discuss new optical phenomena induced by defects in TMD monolayers and future challenges in defect engineering for these materials. The insights from this review underscore the potential of TMDs for technological applications, with advancements in spectroscopy and defect engineering driving future innovations and enhancing our understanding of these materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Silva2025,

title = {Structure–property relationships in sodium phosphate glasses and glass‐ceramics containing tantalum oxide},

author = {Roni A. Silva and Gislene Batista and Henrik Bradtmüller and João V. Campos and Gabriela K. Martins and Daniel R. Cassar and Bruna C. E. S. Kurelo and Vinicius M. Zallocco and Ana C. M. Rodrigues and Fabia C. Cassanjes and Gael Y. Poirier and Francisco C. Serbena},

doi = {10.1111/jace.20677},

issn = {1551-2916},

year  = {2025},

date = {2025-05-20},

urldate = {2025-05-20},

journal = {J Am Ceram Soc.},

publisher = {Wiley},

abstract = {AbstractIn this study, we examine the impact of structural modifications from incorporating tantalum oxide on the thermal, electrical, and mechanical properties of sodium phosphate glasses and glass‐ceramics. Although these materials are well known for optical applications, this work aims to systematically explore their macroscopic properties, which are yet to be fully characterized. Glass samples were prepared in the binary molar system (100 − x)NaPO3–xTa2O5 with x = {20, 30, 40, 47.5, 50}. A transparent glass‐ceramic was also produced by heat‐treating the 52.5NaPO3–47.5Ta2O5 glass composition. Structural characterization was performed by Raman, Fourier transform infrared (FTIR), and solid‐state nuclear magnetic resonance (NMR) spectroscopies. Increasing tantalum oxide content led to a notable increase in glass transition temperature together with a reduced thermal stability against crystallization, indicating higher glass network connectivity at higher tantalum levels. Thermal analysis and X‐ray diffraction (XRD) confirmed the formation of a single crystalline phase in the glass‐ceramic, identified as the bronze‐like perovskite Na2Ta8O21 with an average particle size of 31 nm. Electrical properties were investigated using impedance and electric modulus formalisms, revealing that higher tantalum content increases resistivity and decreases conductivity, attributed to reduced Na+ ion concentration and increased atomic packing density. Interestingly, glass‐ceramics exhibited slightly higher conductivity than pristine glass. Density, Vickers hardness, Young's modulus, and nanoindentation hardness also increased significantly with higher tantalum content, while crystallization had a minimal effect on these properties. Overall, these results indicate that higher tantalum oxide content not only enhances the glass network's connectivity but also significantly influences the electrical and mechanical properties of sodium phosphate glasses and glass‐ceramics.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{deLima2025,

title = {Interacting virtual topological phases in defect-rich two-dimensional materials},

author = {F. Crasto de Lima and Roberto H. Miwa and Caio Lewenkopf and Adalberto Fazzio},

doi = {10.1103/physrevb.111.195135},

issn = {2469-9969},

year  = {2025},

date = {2025-05-19},

urldate = {2025-05-00},

journal = {Phys. Rev. B},

volume = {111},

number = {19},

publisher = {American Physical Society (APS)},

abstract = {We investigate the robustness of virtual topological states—topological phases away from the Fermi energy—against the electron-electron interaction and band filling. As a case study, we employ a realistic model to investigate the properties of vacancy-driven topological phases in transition metal dichalcogenides (TMDs) and establish a connection between the degree of localization of topological wave functions, the vacancy density, and the electron-electron interaction strength with the topological phase robustness. We demonstrate that electron-electron interactions play a crucial role in degrading topological phases thereby determining the validity of single-particle approximations for topological insulator phases. Our findings can be naturally extended to virtual topological phases of a wide range of materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{deOliveiraNeto2025,

title = {Striped excitonic (super)solid in anisotropic semiconductors with screened exciton interactions},

author = {J. F. de Oliveira Neto and F. M. A. Guimarães and Davi S. Dantas and F. M. Peeters and M. V. Milošević and A. Chaves},

doi = {10.1103/physrevb.111.l180506},

issn = {2469-9969},

year  = {2025},

date = {2025-05-15},

urldate = {2025-05-00},

journal = {Phys. Rev. B},

volume = {111},

number = {18},

publisher = {American Physical Society (APS)},

abstract = {Within the Gross-Pitaevskii framework, we reveal the emergence of a crystallized phase of an exciton condensate in an atomically thin anisotropic semiconductor, where screening of exciton-exciton interactions is introduced by a proximal doped graphene layer. While such screened interactions are expected to yield a hexagonal crystal lattice in the excitonic condensate in isotropic semiconductor quantum wells [see, e.g., M. Matuszewski et al., Phys. Rev. Lett. 108, 060401 (2012)], here, we show that, for atomically thin semiconductors with strong electronic anisotropy, such as few-layer black phosphorus, the crystallized exciton phase acquires a parallel stripe structure. The optimal conditions for the emergence of this phase as well as its coexistence with excitonic superfluidity in a striped supersolid phase are identified.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pacakova2025,

title = {Naturally occurring 2D semiconductor with antiferromagnetic ground state},

author = {Barbara Pacakova and Bera Lahtinen-Dahl and Alexsandro Kirch and Hanna Demchenko and Veslemoy Osmundsen and Chloe A. Fuller and Dmitry Chernyshov and Dominika Zakutna and Caetano R. Miranda and Steinar Raaen and Jon Otto Fossum},

doi = {10.1038/s41699-025-00561-5},

issn = {2397-7132},

year  = {2025},

date = {2025-05-13},

urldate = {2025-12-00},

journal = {npj 2D Mater Appl},

volume = {9},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {Abstract

          The natural clay mineral vermiculite has been overlooked as a promising candidate for scalable production of large aspect ratio 2D wide band-gap semiconductors. We combine here efficient methods for vermiculite delamination, which provides single nanosheets of ~1 nm thickness. It is demonstrated by experiments and simulations that delaminated vermiculite nanosheets act as semiconductors with a wide band-gap energy of 3.3–3.9 eV depending on the elemental composition, and with an antiferromagnetic ground state, which is crucial for creating advanced 2D devices operating at high frequencies or voltages. This study advances the understanding of vermiculite. With its natural abundance, affordability, non-toxicity, and ability to form high-quality nanosheets, vermiculite is a valuable and sustainable resource for future electronic, spintronic and photonics devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lian2025,

title = {PLLA–PEG/mPEG Copolymer with Improved Hydrophilicity, Crystallinity, and Biocompatibility: An In-Depth Study on the Crystallization Kinetics},

author = {Ruixian Lian and Dong Zhou and Lan Xiao and João N. B. Rodrigues and Ruilong Sheng and Zhishan Bai and Yulin Li and Changsheng Liu},

doi = {10.1021/acsami.5c02818},

issn = {1944-8252},

year  = {2025},

date = {2025-05-11},

urldate = {2025-05-11},

journal = {ACS Appl. Mater. Interfaces},

publisher = {American Chemical Society (ACS)},

abstract = {Poly(lactic acid) (PLA) possesses excellent biocompatibility and biodegradability for the construction of biomaterials. However, its limited crystallinity largely restricts practical application. In this study, four poly(l-lactic acid) (PLLA) copolymers were synthesized by incorporating two different molecular weights of PEG/mPEG (1K and 2K) chains with l-lactide via ring-opening polymerization (ROP). The impact of PEG/mPEG chains on the hydrophilicity and mechanical properties of the resulting copolymers, their crystallization kinetics, and activation energy was also examined. The results demonstrate that introducing PEG/mPEG chains could significantly improve the hydrophilicity, crystallinity, and crystallization rate and reduce the maximum crystallization temperature of the copolymer materials. Among the PLLA copolymers, PLLA-mPEG (2K) exhibits the most remarkable improvements in polymer crystallinity, crystallization rate, and reduction of the maximum crystallization temperature. The advancements in copolymer material properties were anticipated to significantly expand the potential applications for PLLA-based polymer materials, which also greatly improved the applicability as sustainable and controllable biopolymer materials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Munevar2025,

title = {Chemical pressure effects on the physical properties of the quasicrystal approximants 
author = {J. Munevar and K. V. R. A. Silva and M. S. Dutra and F. Fabris and E. Padrón-Hernández and João N. B. Rodrigues and M. Cabrera-Baez},

doi = {10.1103/physrevb.111.174408},

issn = {2469-9969},

year  = {2025},

date = {2025-05-06},

urldate = {2025-05-00},

journal = {Phys. Rev. B},

volume = {111},

number = {17},

publisher = {American Physical Society (APS)},

abstract = {Quasicrystal approximants (QCAs) are a class of crystalline materials that share structural and electronic similarities with quasicrystals while maintaining periodicity. Here we report on the structural, thermodynamic, electronic, magnetic, and transport properties of the QCAs of GdCd6−𝑥⁢Zn𝑥 (𝑥 =0.0, 0.5, and 1.0) prepared by the flux method. The substitution of Cd by Zn results in a 4.7% reduction in volume for 𝑥 =1.0, as revealed by x-ray diffraction measurements. The chemical pressure also reduces the Néel temperature (𝑇𝑁), as observed in specific heat, resistivity, and magnetic susceptibility measurements, which is caused by the reduction of the total density of states at the Fermi level induced by Zn doping, as suggested from density functional theory calculations. Interestingly, for a specific concentration of Zn (𝑥 = 1.0), the system behaves differently, exhibiting tunable resistance at low temperatures under different values of an external magnetic field. These observations suggest that the physical properties of the GdCd6 approximant under chemical pressure can be interpreted within an electronic multiband scenario.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Souza2025,

title = {Spin-polarized nearly-free electron channels on fluorinated 
author = {Pedro H. Souza and José E. Padilha and R. H. Miwa},

doi = {10.1103/physrevmaterials.9.054001},

issn = {2475-9953},

year  = {2025},

date = {2025-05-01},

urldate = {2025-05-00},

journal = {Phys. Rev. Materials},

volume = {9},

number = {5},

publisher = {American Physical Society (APS)},

abstract = {Two-dimensional (2D) materials combined with surface nearly free electrons (NFE) have been considered quite interesting platforms to be exploited for the development of 2D electronic devices. Further incorporation of foreign elements adds a new degree of freedom to engineer both the electronic and magnetic properties of 2D materials. Here, we have performed an ab initio study of Ca2⁢N electrenes fully (i.e., both sides) adsorbed by fluorine (F⁡/Ca2⁢N/F) atoms. The NFE states are suppressed in these systems, followed by the appearance of a net magnetic moment localized in the nitrogen atoms intercalated by the fluorinated calcium layers. In the sequence, we have proposed lateral heterostructures combining F⁡/Ca2⁢N/F regions with pristine Ca2⁢N electrenes [(Ca2⁢N)⁢(F⁡/Ca2⁢N/F)]. We found that the magnetic moment of the fluorinated regions promotes the emergence of spin-polarized NFE states confined along the pristine (Ca2⁢N) stripes. Further electronic transport calculations reveal that the (F⁡/Ca2⁢N/F) regions act as spin-dependent scattering centers, or spin filter. We believe that these findings make an important contribution to the development of spintronic devices based on 2D electrides.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{deLima2025b,

title = {Interacting virtual topological phases in defect-rich two-dimensional materials},

author = {F. Crasto de Lima and Roberto H. Miwa and Caio Lewenkopf and Adalberto Fazzio},

doi = {10.1103/physrevb.111.195135},

issn = {2469-9969},

year  = {2025},

date = {2025-05-00},

journal = {Phys. Rev. B},

volume = {111},

number = {19},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{dePaulaSilva2025,

title = {Exploring deep learning in phage discovery and characterization},

author = {Monyque Karoline de Paula Silva and Vitória Yumi Uetuki Nicoleti and Barbara da Paixão Perez Rodrigues and Ademir Sergio Ferreira Araujo and Joel Henrique Ellwanger and James M. de Almeida and Leandro Nascimento Lemos},

doi = {10.1016/j.virol.2025.110559},

issn = {0042-6822},

year  = {2025},

date = {2025-04-29},

urldate = {2025-04-00},

journal = {Virology},

publisher = {Elsevier BV},

abstract = {Bacteriophages, or bacterial viruses, play diverse ecological roles by shaping bacterial populations and also hold significant biotechnological and medical potential, including the treatment of infections caused by multidrug-resistant bacteria. The discovery of novel bacteriophages using large-scale metagenomic data has been accelerated by the accessibility of deep learning (Artificial Intelligence), the increased computing power of graphical processing units (GPUs), and new bioinformatics tools. This review addresses the recent revolution in bacteriophage research, ranging from the adoption of neural network algorithms applied to metagenomic data to the use of pre-trained language models, such as BERT, which have improved the reconstruction of viral metagenome-assembled genomes (vMAGs). This article also discusses the main aspects of bacteriophage biology using deep learning, highlighting the advances and limitations of this approach. Finally, prospects of deep-learning-based metagenomic algorithms and recommendations for future investigations are described.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Sousa2025,

title = {Strong Magneto-Optical Responses of an Ensemble of Defect-Bound Excitons in Ambient Exposed WS_{2} and WSe_{2} Monolayers},

author = {Frederico B. Sousa and Alessandra Ames and Mingzu Liu and Pedro L. Gastelois and Vinícius A. Oliveira and Da Zhou and Matheus J. S. Matos and Helio Chacham and Mauricio Terrones and Marcio D. Teodoro and Leandro M. Malard},

doi = {10.1021/acs.jpcc.5c00951},

issn = {1932-7455},

year  = {2025},

date = {2025-04-25},

urldate = {2025-04-25},

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

publisher = {American Chemical Society (ACS)},

abstract = {Transition metal dichalcogenide (TMD) monolayers present a singular coupling in their spin and valley degrees of freedom. Moreover, by applying an external magnetic field it is possible to break the energy degeneracy between their K and −K valleys. This valley Zeeman effect opens the possibility of controlling and distinguishing the spin and valley characters of charge carriers in TMDs by their optical transition energies, making these materials promising for the next generation of spintronic and photonic devices. However, the free excitons of pristine TMD monolayers present a moderate valley Zeeman splitting of ≈0.23 meV/T. Therefore, alternative excitonic states with higher magnetic responses are mandatory for application purposes. Here, we investigate the magneto-optical properties of ambient exposed WS2 and WSe2 monolayers by circularly polarized magneto-photoluminescence experiments at cryogenic temperatures. A broad lower energy photoluminescence emission related to an ensemble of defects is observed, presenting remarkable valley-related splittings of ≈1.45 meV/T and ≈1.11 meV/T for WS2 and WSe2 monolayers, respectively. In addition, we report a significant spin polarization of charge carriers in the defect midgap states induced by the external magnetic field. We explain this spin-polarized population and enhanced valley-related splitting in terms of imbalanced spin-flip transitions, leading to a magnetic field-dependent distribution of charge carriers in multiple defect levels. This effect, together with the individual Zeeman shiftings of the midgap states, explains the strong magneto-optical responses observed. Our work uncovers the singular potential of manipulating the light emission of ambient exposed TMD monolayers by an external magnetic field.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Vieira2025,

title = {Thin films from agroindustrial waste via liquid/liquid interfacial route: a proposal for sustainable energy storage materials},

author = {Laís H.S. Vieira and Maria K. Ramos and Ariane Schmidt and Amanda F. Pereira and Bruno S. Araújo and Carlos H.N. Cordeiro and Francisco H. Soares Júnior and Amauri J. Paula and João M. Soares and Pierre B.A. Fechine and Anupama Ghosh and Antonio G. Souza Filho and Aldo J.G. Zarbin and Odair P. Ferreira},

doi = {10.1016/j.carbon.2025.120319},

issn = {0008-6223},

year  = {2025},

date = {2025-04-14},

urldate = {2025-04-14},

journal = {Carbon},

volume = {239},

publisher = {Elsevier BV},

abstract = {The current research develops sustainable carbonaceous materials from sugarcane bagasse for energy storage applications. Hydrothermal carbonization was employed, with and without iron (III) as an additive, followed by thermochemical activation. Comphehensive characterization was conducted to assess the physicochemical and magnetic properties of the carbonaceous materials, as well as the morphology and volumetric capacitance (Cv) of the thin films prepared via the liquid-liquid interfacial route (LLIR). The incorporation of iron (III) led to Fe3O4 and α-Fe nanoparticles formation within the carbonaceous matrix, though this encapsulation slightly hindered electrolyte accessibility after activation. Thermochemical activation enhanced the textural properties, thus impacting the Cv. The films, with an average thickness ranging from 10 to 189 nm, exhibited higher Cv values compared to those observed before activation. Additionality, films produced without iron achieved 442 F cm−3, surpassing the 83 F cm−3 obtained for those produced in the presence of iron. This discrepancy can be attributed to the challenge in electrolyte access to encapsulated nanoparticles within the carbonaceous matrix, resulting from the synthesis process. As a proof of concept, this study demonstrates the potential of LLIR for processing transparent thin film electrodes from biomass-derived carbonaceous materials, as well as a sustainable preparation methodology contributing to the development of future high-performance green energy storage devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Dugato2025,

title = {Curved Nanomagnets: An Archetype for the Skyrmionic States at Ambient Conditions},

author = {Danian A. Dugato and Wesley B. F. Jalil and Ramon Cardias and Marcelo Albuquerque and Marcio Costa and Trevor P. Almeida and Kayla Fallon and András Kovács and Stephen McVitie and Rafal E. Dunin-Borkowski and Flavio Garcia},

doi = {10.1021/acs.nanolett.5c00773},

issn = {1530-6992},

year  = {2025},

date = {2025-04-10},

urldate = {2025-04-10},

journal = {Nano Lett.},

publisher = {American Chemical Society (ACS)},

abstract = {Stabilizing magnetic skyrmions is a critical issue in spintronics, impacting data storage and computing. This study investigates skyrmion and skyrmionium phenomena within a hexagonal array of curved nanomagnets. Utilizing atomistic calculations, micromagnetic simulations, and experimental methods such as magnetic force microscopy and electron holography, we analyze the interplay between magnetic parameters, curvature, and the interfacial Dzyaloshinskii–Moriya interaction (iDMI) in the formation of these structures. We observed that isolated skyrmions and mixed skyrmionic phases can spontaneously form in a symmetric Pt/Co/Pt multilayer curved nanomagnet matrix without external fields at room temperature. Our findings highlight the considerable influence of geometric curvature on iDMI, providing insights for engineering skyrmionic configurations. This research enhances our understanding of nanomagnetism and contributes to the advancement of skyrmion-based technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}