# Publications

2021
Alan C.R. Souza, Matheus J. S. Matos, and Mario S. C. Mazzoni. 2021. “Interplay between structural deformations and flat band phenomenology in twisted bilayer antimonene.” RSC Adv., 11, Pp. 27855-27859. 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.
2020
MO Diniz, RS Coelho, RF Bianchi, and EM Guerra. 2020. “Electrical Impedance of V 2 O 5/POMA Hybrid Film Deposited by Casting for Application in Ammonia Gas Sensor.” Journal of Electronic Materials, 11, Pp. 1–6.
Luiz G. Pimenta Martins, Diego L. Silva, Jesse S. Smith, Ang-Yu Lu, Cong Su, Marek Hempel, Connor Occhialini, Xiang Ji, Ricardo Pablo, Rafael S. Alencar, Alan C.R. Souza, Alysson A. Pinto, Alan B. de Oliveira, Ronaldo J. C. Batista, Tomás Palacios, Mário S. C. Mazzoni, Matheus J. S. Matos, Riccardo Comin, Jing Kong, and Luiz G. Cançado. 2020. “Hard, transparent, sp3-containing 2D phase formed from few-layer graphene under compression.” Carbon. 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.
Arthur B.S. de Santos, Alex M. Manfredi, Cristian A. M. Salla, Giliandro Farias, Edivandro Girotto, Juliana Eccher, Eduard Westphal, Sergio F. Curcio, Thiago Cazati, Ivani Malvestiti, Eduardo H.L. Falcão, Ivan H. Bechtold, and Hugo Gallardo. 2020. “Highly luminescent liquid crystals by connecting 1,3,4-oxadiazole with thiazolo[5,4-d]thiazole units.” Journal of Molecular Liquids, Pp. 114887. Publisher's VersionAbstract
The direct bonding between a thiazolo[5,4-d]thiazole and two 1,3,4-oxadiazole units allowed us to create a new and versatile rigid core for luminescent liquid crystal, which showed interesting and variable mesomorphic and photophysical properties. From the 5-bis(5-phenyl-1,3,4-oxadiazol-2-yl)thiazolo[5,4-d]thiazole new core, three molecules with different number of alkoxy chains were synthesized and had their properties correlated with the molecular structure. The molecule with two chains showed a smectic C mesophase, while the mesogens with four and six chains presented hexagonal columnar mesomorphism, which was confirmed by POM and XRD measurements. In addition, the molecule with six chains presented liquid crystalline behavior close to room temperature. In solution, the molecules presented strong photoluminescence ranging from blue to yellow, with quantum yields higher than 0.6. Excited state lifetimes allowed to correlate the fluorescence component associated to the different emitting species to the molecular organization in spin coated films. The molecular energy levels, together with thermal stability and possible charge carrier transport due to molecular packing, suggest that these molecules are promising for optoelectronic applications. Overall, this work contributes to the development of the use of thiazolo[5,4-d]thiazole in liquid crystals, demonstrating its great efficiency and versatility.
Ronaldo J. C. Batista, Rafael F. Dias, Ana P. M. Barboza, Alan B. de Oliveira, Taise M. Manhabosco, Thiago R. Gomes-Silva, Andreij C. Gadellha, Cassiano Rabelo, Luiz G. L. Cançado, Ado Jorio, Hélio Chacham, and Bernardo R. A. Neves. 2020. “Nanomechanics of few-layer materials: do individual layers slide upon folding?.” Beilstein J. Nanotechnol., 11, Pp. 1801–1808.
Elida Betania Ariza Paez, Sergio Curcio, Natália P. Neme, Matheus J. S. Matos, Rodrigo S. Correa, Fabio Junio Pereira, Flaviane Francisco Hilário, Thiago Cazati, and Jason Guy Taylor. 2020. “Synthesis, photophysical and electrochemical properties of novel and highly fluorescent difluoroboron flavanone β-diketonate complexes.” New J. Chem., 44, Pp. 14615-14631. Publisher's VersionAbstract
Difluoroboron β-diketonates complexes are highly luminescent with extensive properties such as their fluorescence both in solution and in solid state and their high molar extinction coefficients. Due to their rich optical properties, these compounds have been studied for their applications in organic electronics such as in self-assembly and applications in biosensors, bio-imaging and optoelectronic devices. The easy and fast synthesis of difluoroboron β-diketonate (BF2dbm) complexes makes their applications even more attractive. Although many different types of difluoroboron β-diketonates complexes have been studied, the cyclic flavanone analogues of these compounds have never been reported in the literature. Therefore, the present work aims to synthesize difluouroboron flavanone β-diketonate complexes, study their photophysical and electrochemical properties and assess their suitability for applications in optoelectronic devices. The synthesis was based on a Baker–Venkataraman reaction which initially provided substituted diketones, which were subsequently reacted with aldehydes to afford the proposed flavanones. The complexation was achieved by reacting flavanones and BF3·Et2O and in total 9 novel compounds were obtained. A representative difluoroboron flavanone complex was subjected to single crystal X-ray diffraction to unequivocally confirm the chemical structure. A stability study indicated only partial degradation of these compounds over a few days in a protic solvent at elevated temperatures. Photophysical studies revealed that the substituent groups and the solvent media significantly influence the electrochemical and photophysical properties of the final compounds, especially the molar absorption coefficient, fluorescence quantum yields, and the band gap. Moreover, the compounds exhibited a single excited-state lifetime in all studied solvents. Computational studies were employed to evaluate ground and excited state properties and carry out DFT and TDDFT level analysis. These studies clarify the role of each state in the experimental absorption spectra as well as the effect of the solvent.
Débora N. de Freitas, Bruno H.S. Mendonça, Mateus H. Köhler, Marcia C. Barbosa, Matheus J. S. Matos, Ronaldo J. C. Batista, and Alan B. de Oliveira. 2020. “Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding.” Chemical Physics, 537, Pp. 110849. Publisher's VersionAbstract
Molecular Dynamics simulations of water confined in carbon nanotubes subjected to external electric fields show that water mobility strongly depends on the confining geometry, the intensity and directionality of the electric field. While fields forming angles of 0° and 45° slow down the water dynamics by increasing organization, perpendicular fields can enhance water diffusion by decreasing hydrogen bond formation. For 1.2 diameter long nanotubes, the parallel field destroys the ice-like water structure increasing mobility. These results indicate that the structure and dynamics of confined water are extremely sensitive to external fields and can be used to facilitate filtration processes.
2019
Cristian A. M. Salla, Jéssica Teixeira dos Santos, Giliandro Farias, Adailton J. Bortoluzi, Sergio F. Curcio, Thiago Cazati, Róbert Izsák, Frank Neese, Bernardo de Souza, and Ivan H. Bechtold. 2019. “New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling.” European Journal of Inorganic Chemistry, 2019, 17, Pp. 2247-2257. Publisher's VersionAbstract
Luminescent boron(III) complexes have recently been employed as emitters in organic light-emitting diodes (OLEDs) with reasonable success. They are easy to prepare and sufficiently stable to be used in such devices, being of great interest as a simple molecular emissive layer. Although emitters for this class with all colors have already been reported, highly efficient and stable blue emitters for applications in solution processed devices still pose a challenge. Here, we report the design, synthesis, and characterization of new boron complexes based on the 2-(benzothiazol-2-yl)phenol ligand (HBT), with different donor and acceptor groups responsible for modulating the emission properties, from blue to red. The molecular design was assisted by calculations using our newly developed formalism, where we demonstrate that the absorption and fluorescence spectra can be successfully predicted, which is a powerful technique to evaluate molecular photophysical properties prior to synthesis. In addition, density functional theory (DFT) enables us to understand the molecular and electronic structure of the molecules in greater detail. The molecules studied here presented fluorescence efficiencies as high as Φ = 0.88 and all solution processed OLEDs were prepared and characterized under an ambient atmosphere, after dispersion in the emitting layer. Surprisingly, even considering these rather simple experimental conditions, the blue emitters displayed superior properties compared to those in the present literature, in particular with respect to the stability of the current efficiency.
Teodoro Gauzzi, Gilberto Álvares da Silva, Rafael Silva Diniz, and Leonardo Martins Graça. 2019. “Polycrystals of imperial'' topaz from Minas Gerais state, Brazil.” Mineralogy and Petrology. Publisher's VersionAbstract
Imperial'' topaz is a gemstone variety that occurs in the Ouro Preto region (Minas Gerais state, Brazil). Polygonal sectors within the core and rims of topaz crystals, were optically observed but without consensual explanations about them. With the aid of optical microscopy, scanning electron microscopy-cathodoluminescence (SEM-CL), backscattered electrons (BSE) imaging, electron probe micro-analyser (EPMA) chemical analyses and electron backscatter diffraction (EBSD) maps, the present study intended to demonstrate the distinct crystallographic orientations within imperial'' topaz and relate the polygonal sectors with the compositional data. Cross-polarised transmitted-light photomicrographs show a well delimited and optically heterogeneous central rhombic area at (21 l) in the cores, and quadrant-like and alternated extinction areas at (200, (010) and (110) in the rims. Scanning electron microscopy-cathodoluminescence images show a central rhombic area heterogeneously luminescent in the core, and dark and homogeneous rims. Grey and completely homogeneous BSE images and EPMA results corroborate constant and homogeneous major composition of imperial'' topaz. Electron backscatter diffraction maps collected in the rim region show different areas and microstructural features instead of a uniform microstructure. The respective pole figures of orthorhombic system yielded multiple (001) poles disoriented in higher than 15° from each other. These results display numerous c-axes, suggesting distinct crystallographic orientations, and no reduction in the orthorhombic symmetry. Therefore, the presumed monocrystal of imperial'' topaz actually is a polycrystal.
2017
Anderson Alves Cunha, Fabiane Leocádia Silva, Blênio Márcio Cunha Silva, Jefferson Januário Mendes, Ruben Antonio Llobell Solé, and Fernando Gabriel Silva da Araújo. 2017. “Thermomagnetic Study for Identification of Mineral Phases.” Materials Research, 20, Pp. 125 - 129. Publisher's Version