Publicações

2022
E. E. de Moraes, A. A. Pinto, R. J. C. Batista, A. B. de Oliveira, and H. Chacham, “Charge and Spin Current Rectification through Functionalized Boron Nitride Bilayers,” The Journal of Physical Chemistry C, pp. null, 2022. Publisher's Version
C. S. B. Weber, et al., “Rod-shaped cyanoacrylic derivatives with D-π-A architecture: synthesis, thermal, photophysical and theoretical studies,” Liquid Crystals, pp. 1-11, 2022. Publisher's Version
B. L. T. Rosa, et al., “Investigation of spatially localized defects in synthetic $\mathrmWS_2$ monolayers,” Phys. Rev. B, vol. 106, pp. 115301, 2022. Publisher's Version
A. K. M. Pinto, J. M. Pontes, M. J. S. Matos, M. S. C. Mazzoni, and S. Azevedo, “BCN diamondol-like compounds: Stability trends and electronic properties,” Computational Materials Science, vol. 215, pp. 111737, 2022. Publisher's VersionAbstract
In this work we apply first principles calculations to investigate the stability trends of mixed boron, nitrogen and carbon diamondol-like compounds. Several distinct geometric models are tested by varying the stoichiometry and position of boron and nitrogen dopants. We verify the special stability of a complete boron nitride compound – the bonitrol –, and we show that carbon substitutions in the bonitrol structure may also lead to stable systems. The electronic characterization of the resulting compounds indicates a rich phenomenology, with metallic, semimetallic, half-metallic and semiconducting behaviors.
R. de Oliveira, et al., “High throughput investigation of an emergent and naturally abundant 2D material: Clinochlore,” Applied Surface Science, vol. 599, pp. 153959, 2022. Publisher's VersionAbstract
Phyllosilicate minerals, which form a class of naturally occurring layered materials (LMs), have been recently considered as a low-cost source of two-dimensional (2D) materials. Clinochlore [Mg5Al(AlSi3)O10(OH)8] is one of the most abundant phyllosilicate minerals in nature, exhibiting the capability to be mechanically exfoliated down to a few layers. An important characteristic of clinochlore is the natural occurrence of defects and impurities which can strongly affect their optoelectronic properties, possibly in technologically interesting ways. In the present work, we carry out a thorough investigation of the clinochlore structure on both bulk and 2D exfoliated forms, discussing its optical features and the influence of the insertion of impurities on its macroscopic properties. Several experimental techniques are employed, followed by theoretical first-principles calculations considering several types of naturally-ocurring transition metal impurities in the mineral lattice and their effect on electronic and optical properties. We demonstrate the existence of requirements concerning surface quality and insulating properties of clinochlore that are mandatory for its suitable application in nanoelectronic devices. The results presented in this work provide important informations for clinochlore potential applications and establish a basis for further works that intend to optimize its properties to relevant 2D technological applications through defect engineering.
L. G. P. Martins, et al., “Electronic Band Tuning and Multivalley Raman Scattering in Monolayer Transition Metal Dichalcogenides at High Pressures,” ACS Nano, vol. 16, no. 5, pp. 8064-8075, 2022. Publisher's Version
G. A. Ferrari, et al., “Graphene nanoencapsulation action at an air/lipid interface,” Journal of Materials Science, vol. 57, no. 11, pp. 6223–6232, 2022.
G. A. Ferrari, et al., “Graphene nanoencapsulation action at an air/lipid interface,” Journal of Materials Science, pp. 1–10, 2022.
N. M. Pereira, et al., “Aerosol-Printed MoS2 Ink as a High Sensitivity Humidity Sensor,” ACS Omega, pp. null, 2022. Publisher's Version
J. A. Gonçalves, O. F. P. dos Santos, R. J. C. Batista, and S. Azevedo, “Optical properties of boron nitride nanoribbons with reconstruted edges,” Solid State Communications, pp. 114627, 2022. Publisher's VersionAbstract
In this work, we employ first-principles calculations to investigate the optical properties of boron nitride nanoribbons with reconstructed edges. We found that because of the presence of homopolar B-B and N-N bonds in the edges, such nanoribbons, unlike boron nitride nanotubes, absorb light and have non-null optical conductivity in the visible and infrared range. The stoichiometry and distribution of the homopolar bonds in the edges change the absorption, reflectance, refraction index, and optical conductivity of nanoribbons, which may allow the tuning of those properties. Regarding the absorption in the infrared and visible range, the nanoribbons with B excess are almost unaffected by the direction of light incidence. On the other hand, the direction of light incidence strongly affects the intensity of the absorption peaks of nanoribbons with N excess in the region. At ultraviolet and above non-cylindrical geometry of the ribbons with the homopolar bonds at the edges also lead to a dependence of the optical properties with the direction of light incidence.
J. A. Gonçalves, O. F. P. dos Santos, R. J. C. Batista, and S. Azevedo, “First-principle investigation of silicon carbide nanosheets fluorination: Stability trends, electronic, optical and magnetic properties,” Chemical Physics Letters, vol. 787, pp. 139266, 2022. Publisher's VersionAbstract
We employed first-principles calculations to investigate the fluorination of silicon carbide nanosheets. We found that the Si atoms are the energetically favorable adsorption sites for F atoms in silicon carbide nanosheets in all studied cases. The strain caused by the fourfold coordinated Si atoms in the flat SiC nanosheet determines the relative position of the adsorbed F atoms: occupying nearest-neighbor Si sites if they bound sheet’s opposing sides or away from each other if they are on the same side of the sheet. The fluorinated nanosheets’ electronic and magnetic properties are weakly dependent on which side of the sheet the F atoms bind; however, they are strongly dependent on the relative distance between them. For F atoms adsorbed on nearest-neighbor Si sites, the system is a small gap p-type semiconductor with 1 μB per adsorbed atom. On the other hand, if F atoms do not occupy nearest-neighbor Si sites, the system is a metal with 1/2 μB per adsorbed atom. The adsorption of F atoms strongly affects the optical properties of SiC sheets inducing optical anisotropy regarding the direction of the incidence of light.
2021
L. G. P. Martins, et al., “Hard, transparent, sp3-containing 2D phase formed from few-layer graphene under compression,” Carbon, vol. 173, pp. 744-757, 2021. Publisher's VersionAbstract
Despite several theoretically proposed two-dimensional (2D) diamond structures, experimental efforts to obtain such structures are in initial stage. Recent high-pressure experiments provided significant advancements in the field, however, expected properties of a 2D-like diamond such as sp3 content, transparency and hardness, have not been observed together in a compressed graphene system. Here, we compress few-layer graphene samples on SiO2/Si substrate in water and provide experimental evidence for the formation of a quenchable hard, transparent, sp3-containing 2D phase. Our Raman spectroscopy data indicates phase transition and a surprisingly similar critical pressure for two-, five-layer graphene and graphite in the 4–6 GPa range, as evidenced by changes in several Raman features, combined with a lack of evidence of significant pressure gradients or local non-hydrostatic stress components of the pressure medium up to ≈ 8 GPa. The new phase is transparent and hard, as evidenced from indentation marks on the SiO2 substrate, a material considerably harder than graphene systems. Furthermore, we report the lowest critical pressure (≈ 4 GPa) in graphite, which we attribute to the role of water in facilitating the phase transition. Theoretical calculations and experimental data indicate a novel, surface-to-bulk phase transition mechanism that gives hint of diamondene formation.
J. N. B. Sales, et al., “Structural, optical, and magnetic evaluation of Co-, Ni-, and Mn-modified multiferroic BiFeO3 ceramics,” Ceramics International, vol. 47, no. 17, pp. 24564-24573, 2021. Publisher's VersionAbstract
Co-, Ni-, and Mn-doped BiFeO3 (BFO) ceramics were synthesized herein through a solid-state reaction. All doped BFO samples exhibit visible-light response, and the Co- and Ni-doped BFO samples present enhanced ferromagnetic order at room temperature. All doped samples show secondary phases in minor quantities. Optical spectra reveal two absorptions bands, indicating multiple electron transitions for BFO and its secondary phases. M − H hysteresis loops suggest enhanced ferromagnetism in the Co- and Ni-doped BFO samples because of magnetic spinel CFP and NFO phases, respectively, whereas changes in oxygen vacancies and Fe–O–Fe bond angle play minor roles in the ferromagnetic behavior.
M. V. Bessa, et al., “Electromechanical Modulations in Transition Metal Dichalcogenide Nanosheets: Implications for Environmental Sensors,” ACS Applied Nano Materials, vol. 4, no. 10, pp. 11305-11311, 2021. Publisher's Version
A. C. R. Souza, M. J. S. Matos, and M. S. C. Mazzoni, “Interplay between structural deformations and flat band phenomenology in twisted bilayer antimonene,” RSC Adv., vol. 11, pp. 27855-27859, 2021. Publisher's VersionAbstract
In this work we apply first principles calculations to investigate the flat band phenomenology in twisted antimonene bilayer. We show that the relatively strong interlayer interactions which characterize this compound have profound effects in the emergence and properties of the flat bands. Specifically, when the moiré length becomes large enough to create well defined stacking patterns along the structure, out-of-plane displacements take place and are stabilized in the regions dominated by the AB stacking, leading to the emergence of flat bands. The interplay between structural and electronic properties allows for detection of flat bands in higher twist angles comparable to other two-dimensional materials. We also show that their energy position may be modulated by noncovalent functionalization with electron acceptor molecules.
J. C. C. Santos, et al., “Topological vectors as a fingerprinting system for 2D-material flake distributions,” npj 2D Mater Appl, vol. 5, no. 1, 2021. Publisher's Version
D. N. N. Nicomedes, et al., “Comparison between hydroxyapatite/soapstone and hydroxyapatite/reduced graphene oxide composite coatings: Synthesis and property improvement,” Journal of the Mechanical Behavior of Biomedical Materials, vol. 121, pp. 104618, 2021. Publisher's VersionAbstract
Economic viability and eco-friendliness are important characteristics that make implants available to the population in a sustainable way. In this work, we evaluate the performance of a low-cost, widely available, and eco-friendly material (talc from soapstone) relative to reduced graphene oxide as reinforcement to brittle hydroxyapatite coatings. We employ a low-cost and straightforward technique, electrodeposition, to deposit the composite coatings on the titanium substrate. Corrosion, wear, and biocompatibility tests indicate that the reduced graphene oxide can be effectively replaced by talc without reducing the mechanical, anticorrosion, and biocompatible composite coatings properties. Our results indicate that talc from soapstone is a promising material for biomedical applications.
2020
A. B. Alencar, A. de Oliveira, and H. Chacham, “Crystal reorientation and plastic deformation of single-layer MoS2 and MoSe2 under uniaxial stress,” Journal of Physics: Condensed Matter, 2020. Publisher's VersionAbstract
We investigate theoretically, through of first-principles calculations, the effect of the application of large in-plane uniaxial stress on single-layer of MoS2, MoSe2, and MoSSe alloys. For stress applied along the zigzag direction, we predict an anomalous behavior near the point fracture. This behavior is characterized by the reorientation of the MoS2 structure along the applied stress from zigzag to armchair due to the formation of transient square-lattice regions in the crystal, with an apparent (although not real) crystal rotation of 30 degrees. After reorientation, a large plastic deformation √3-1 remains after the stress is removed. This behavior is also observed in MoSe2 and in MoSSe alloys. This phenomenon is observed both in stress-constrained geometry optimizations and in ab initio molecular dynamics simulations at finite temperature and applied stress.
R. J. C. Batista, et al., “Nanomechanics of few-layer materials: do individual layers slide upon folding?,” Beilstein J. Nanotechnol., vol. 11, pp. 1801–1808, 2020.
L. G. P. Martins, et al., “Hard, transparent, sp3-containing 2D phase formed from few-layer graphene under compression,” Carbon, 2020. Publisher's VersionAbstract
Despite several theoretically proposed two-dimensional (2D) diamond structures, experimental efforts to obtain such structures are in initial stage. Recent high-pressure experiments provided significant advancements in the field, however, expected properties of a 2D-like diamond such as sp3 content, transparency and hardness, have not been observed together in a compressed graphene system. Here, we compress few-layer graphene samples on SiO2/Si substrate in water and provide experimental evidence for the formation of a quenchable hard, transparent, sp3-containing 2D phase. Our Raman spectroscopy data indicates phase transition and a surprisingly similar critical pressure for two-, five-layer graphene and graphite in the 4-6 GPa range, as evidenced by changes in several Raman features, combined with a lack of evidence of significant pressure gradients or local non-hydrostatic stress components of the pressure medium up to ≈ 8 GPa. The new phase is transparent and hard, as evidenced from indentation marks on the SiO2 substrate, a material considerably harder than graphene systems. Furthermore, we report the lowest critical pressure (≈ 4 GPa) in graphite, which we attribute to the role of water in facilitating the phase transition. Theoretical calculations and experimental data indicate a novel, surface-to-bulk phase transition mechanism that gives hint of diamondene formation.

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