Todas as Publicações do INCT-MI

@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{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{Oliveira2025,

title = {Atomistic Modeling of Gap Nanowire Growth and Heat Transport via Interatomic Potential: Implications for Thermoelectric Applications},

author = {Douglas Soares Oliveira and Danilo P. Kuritza and Mariana Zavarize and Jose E. Padilha and Mônica Alonso Cotta},

doi = {10.1021/acsanm.5c01892},

issn = {2574-0970},

year  = {2025},

date = {2025-06-24},

urldate = {2025-06-24},

journal = {ACS Appl. Nano Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {Atomistic simulations of gallium phosphide (GaP) nanomaterials are limited by the absence of reliable and publicly available interatomic potentials. In this work, we develop and parametrize a classical angular-dependent potential for GaP based on force-matching against density functional theory reference data, enabling accurate large-scale simulations of GaP-based nanoscale systems. The developed potential effectively reproduces essential structural, elastic, and energetic properties of bulk GaP in both zinc-blende and wurtzite phases, despite some deviations from experimental reference values. Through molecular dynamics simulations, we demonstrate the potential’s ability to describe key aspects of self-catalyzed vapor–liquid–solid growth in GaP nanowires, such as nucleation dynamics, temperature stability limits, and the influence of catalyst geometry. Furthermore, thermal transport simulations reveal that the model accurately captures qualitative trends regarding the impact of nanostructure size and surface morphology on thermal conductivity. Additionally, we investigate thermal rectification effects in telescopic GaP nanowires, observing measurable heat-flow asymmetries. These findings provide insights into phonon engineering strategies at the nanoscale, highlighting the relevance of GaP nanostructures for next-generation thermoelectric applications. The interatomic potential presented here will be made publicly available, offering a valuable computational tool for future investigations of GaP nanomaterials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Marinho2025,

title = {Optoelectronic properties of boron monochalcogenide monolayers: Quasiparticle and excitonic effects from first principles},

author = {Enesio Marinho and Alexandre C. Dias and Lidia C. Gomes and Antonio C. F. Seridonio and Gabriel M. C. Meira and Mariano de Souza and Samuel M. Soares and Lucas Squillante and Pedro Venezuela and Alexandre R. Rocha and Cesar E. P. Villegas},

doi = {10.1103/v37y-njhk},

issn = {2469-9969},

year  = {2025},

date = {2025-06-23},

urldate = {2025-06-00},

journal = {Phys. Rev. B},

volume = {111},

number = {23},

publisher = {American Physical Society (APS)},

abstract = {We investigate the linear optical response and excitonic landscape in boron monochalcogenide (B⁢𝑋, 𝑋 = S, Se, Te) single layers using ab initio many-body perturbation theory. These 2D monochalcogenides are wide band gap semiconductors, with the valence band exhibiting a quasiflat caldera-shaped dispersion in BS and BSe sheets, associated with strong van Hove singularities at the Fermi level in the density of states, an electronic feature that plays a crucial role in the emergence of strong excitonic effects. By solving the Bethe-Salpeter equation on top of 𝐺0⁡𝑊0 quasiparticle energies, our results reveal that bound excitons arise from direct optical transitions between the highest occupied band and the lowest unoccupied band along the Γ−𝑀 and Γ−𝐾 paths. Additionally, in BS and BSe monolayers, we identify excitons that are bright for in-plane polarized incident light while becoming dark for out-of-plane polarization, and other excitons with the opposite behavior. The optical selection rules are described using group-theory analysis of wave-function symmetries, determining whether optical transitions are dipole allowed or forbidden. Furthermore, exciton radiative lifetimes are estimated to range from 0.2 ns to 1.6 ns at room temperature, while exciton binding energies are significantly high, ranging from 0.6 eV to 1.2 eV for both indirect ground-state excitons and zero-momentum direct excitons. Finally, the strong electron-hole interactions in these materials lead to the formation of tightly bound excitons with a small radius, paving the way for excitonic Bose-Einstein condensation in B⁢𝑋 monolayers. Our study sheds light on the complex excitonic features of single-layer B⁢𝑋, emphasizing its potential for cutting-edge applications in exciton-driven optoelectronics and quantum technologies.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{daC.Dias2025,

title = {Catenary-like Rippled Biphenylene/Graphene Lateral Heterojunction},

author = {Victor M. S. da C. Dias and Danilo P. Kuritza and Igor S. S. de Oliveira and José E. Padilha and R. H. Miwa},

doi = {10.1021/acs.jpcc.5c01823},

issn = {1932-7455},

year  = {2025},

date = {2025-06-18},

urldate = {2025-06-18},

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

publisher = {American Chemical Society (ACS)},

abstract = {In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We started our investigation focusing on the energetic stability of BPN/G by varying the width of the graphene region, BPN/G. The electronic structure of BPN/G reveals (i) the formation of metallic channels mostly localized along the BPN stripes, where (ii) the features of the energy bands near the Fermi level are ruled by the width (n) of the graphene regions, G. In the sequence, we find that the hydrogenation of BPN/G results in a semiconductor system with a catenary-like rippled geometry. The electronic states of the hydrogenated system are mainly confined in the curved G regions, and the dependence of the bandgap on the width of G is similar to that of hydrogenated armchair graphene nanoribbons. The effects of curvature on the electronic structure, analyzed in terms of external mechanical strain, revealed that the increase or decrease of the band gap is also dictated by the width of the G region. Further electronic transport calculations reveal a combination of strong transmission anisotropy and the emergence of negative differential resistance. Based on these findings, we believe that rippled biphenylene/graphene systems can be useful for the design of two-dimensional nanodevices.},

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{deOliveiraNeto2025b,

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{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}

}