Todas as Publicações do INCT-MI

@article{PhysRevB.109.195418,

title = {Longitudinal and transverse mobilities of $n$-type monolayer transition metal dichalcogenides in the presence of proximity-induced interactions at low temperature},

author = {J. Liu and W. Xu and Y. M. Xiao and L. Ding and H. W. Li and B. Van Duppen and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.195418},

doi = {10.1103/PhysRevB.109.195418},

year  = {2024},

date = {2024-05-08},

urldate = {2024-05-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {19},

pages = {195418},

publisher = {American Physical Society},

abstract = {We present a detailed theoretical investigation on the electronic transport properties of n-type monolayer (ML) transition metal dichalcogenides (TMDs) at low temperature in the presence of proximity-induced interactions such as Rashba spin-orbit coupling (RSOC) and the exchange interaction. The electronic band structure is calculated by solving the Schrödinger equation with a k⋅p Hamiltonian, and the electric screening induced by electron-electron interaction is evaluated under a standard random phase approximation approach. In particular, the longitudinal and transverse or Hall mobilities are calculated by using a momentum-balance equation derived from a semiclassical Boltzmann equation, where the electron-impurity interaction is considered as the principal scattering center at low temperature. The obtained results show that the RSOC can induce the in-plane spin components for spin-split subbands in different valleys, while the exchange interaction can lift the energy degeneracy for electrons in different valleys. The opposite signs of Berry curvatures in the two valleys would introduce opposite directions of Lorentz force on valley electrons. As a result, the transverse currents from nondegenerate valleys can no longer be canceled out so that the transverse current or Hall mobility can be observed. Interestingly, we find that at a fixed effective Zeeman field, the lowest spin-split conduction subband in ML-TMDs can be tuned from one in the K′-valley to one in the K-valley by varying the Rashba parameter. The occupation of electrons in different valleys also varies with changing carrier density. Therefore, we can change the magnitude and direction of the Hall current by varying the Rashba parameter, effective Zeeman field, and carrier density by, e.g., the presence of a ferromagnetic substrate and/or applying a gate voltage. By taking the ML-MoS2 as an example, these effects are demonstrated and examined. The important and interesting theoretical findings can be beneficial to experimental observation of the valleytronic effect and to gaining an in-depth understanding of the ML-TMD systems in the presence of proximity-induced interactions.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{doi:10.1021/acs.jpcc.4c00078,

title = {Conduction Percolation in MoS2 Nanoink Humidity Sensors: Critical Exponents and Nanochannel Dimensionality},

author = {Bruno H. S. Mendonça and Neuma Pereira and Natália P. Rezende and Elizane E. de Moraes and Rodrigo G. Lacerda and Helio Chacham},

url = {https://doi.org/10.1021/acs.jpcc.4c00078},

doi = {10.1021/acs.jpcc.4c00078},

year  = {2024},

date = {2024-05-03},

journal = {The Journal of Physical Chemistry C},

volume = {0},

number = {0},

pages = {null},

abstract = {In this paper, we adopt a novel approach to investigate the ionic conduction near the percolation transition in a porous nanomaterial. We make use of a recently discovered humidity sensing property of aerosol-printed MoS2 ink films, where the conductance, originated from ionic transport through water nanochannels within the films, is dependent on the ambient humidity. The experiments, performed for a set of four devices inside a chamber with controlled humidity, allow the experimental fine-tuning of the ionic conduction percolation within each nanoporous device by changing the ambient relative humidity, without the need of different samples for different stoichiometries as in usual percolation experiments. Our results indicate the existence, in our devices, of a common phenomenology consisting of two sequential modifications of the conductance as a function of humidity near percolation. The first is the true percolation transition with a universal critical exponent very close to unity. This is followed by an apparent increase in the critical exponent above the true transition. We also perform molecular dynamics simulations that allow the identification of a possible mechanism for dimensionality changes in the water nanochannels inside the material as a function of either humidity or material geometry as a possible scenario for the observed conductance modification in the conductive phase.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{villegas2024static,

title = {Static dielectric response and screening in solid state physics: Why dimensionality matters in dielectrics},

author = {Cesar EP Villegas and Aider Vasquez-Marcani and Alexandre Reily Rocha},

url = {https://pubs.aip.org/aapt/ajp/article-abstract/92/5/360/3283200/Static-dielectric-response-and-screening-in-solid?redirectedFrom=fulltext},

doi = {https://doi.org/10.1119/5.0122288},

year  = {2024},

date = {2024-05-01},

urldate = {2024-01-01},

journal = {American Journal of Physics},

volume = {92},

number = {5},

pages = {360–366},

publisher = {AIP Publishing},

abstract = {Textbooks often present the phenomenon of screening within the Thomas–Fermi model for three-dimensional free electron gases, but obtaining the dielectric response function and screening potential for dielectric systems of reduced dimensionality is also of pedagogical interest. In this work, we introduce a simple approach to investigate static screening in dielectric systems in the presence of an impurity charge for different dimensionalities. This approach is applicable to semiconductors and insulators alike. We demonstrate that, in 3D systems, the macroscopic dielectric function in reciprocal space is a constant, while in 2D and 1D systems, it strongly depends on the momentum transferred to the electrons in the dielectric. Through the proposed dielectric screening model, one can also determine binding energies in a hydrogenic model that can be used to describe excitations in real semiconductor systems.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{10.21468/SciPostPhysCore.7.2.024,

title = {Floquet engineering of axion and high-Chern number phases in a topological insulator under illumination},

author = {Mohammad Shafiei and Farhad Fazileh and François M. Peeters and Milorad V. Milošević},

url = {https://scipost.org/10.21468/SciPostPhysCore.7.2.024},

doi = {10.21468/SciPostPhysCore.7.2.024},

year  = {2024},

date = {2024-05-01},

urldate = {2024-01-01},

journal = {SciPost Phys. Core},

volume = {7},

pages = {024},

publisher = {SciPost},

abstract = {Quantum anomalous Hall, high-Chern number, and axion phases in topological insulators are characterized by its Chern invariant C (respectively, C=1, integer C>1, and C=0 with half-quantized Hall conductance of opposite signs on top and bottom surfaces). They are of recent interest because of novel fundamental physics and prospective applications, but identifying and controlling these phases has been challenging in practice. Here we show that these states can be created and switched between in thin films of Bi2Se3 by Floquet engineering, using irradiation by circularly polarized light. We present the calculated phase diagrams of encountered topological phases in Bi2Se3, as a function of wavelength and amplitude of light, as well as sample thickness, after properly taking into account the penetration depth of light and the variation of the gap in the surface states. These findings open pathways towards energy-efficient optoelectronics, advanced sensing, quantum information processing and metrology.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevB.109.165441,

title = {Magneto-optical conductivity of monolayer transition metal dichalcogenides in the presence of proximity-induced exchange interaction and external electrical field},

author = {Y. Li and Y. M. Xiao and W. Xu and L. Ding and Milorad V. Milošević and F. M. Peeters},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.165441},

doi = {10.1103/PhysRevB.109.165441},

year  = {2024},

date = {2024-04-26},

urldate = {2024-04-26},

journal = {Phys. Rev. B},

volume = {109},

issue = {16},

pages = {165441},

publisher = {American Physical Society},

abstract = {We theoretically investigate the magneto-optical (MO) properties of monolayer (ML) transition metal dichalcogenides (TMDs) in the presence of external electrical and quantizing magnetic fields and of the proximity-induced exchange interaction. The corresponding Landau Level (LL) structure is studied by solving the Schrödinger equation and the spin polarization in ML-TMDs under the action of the magnetic field is evaluated. The impact of trigonal warping on LLs and MO absorption is examined. Furthermore, the longitudinal MO conductivity is calculated through the dynamical dielectric function under the standard random-phase approximation (RPA) with the Kubo formula. We take 

ML-MoS

2

 as an example to examine the effects of proximity-induced exchange interaction, external electrical and magnetic fields on the MO conductivity induced via intra- and interband electronic transitions among the LLs. For intraband electronic transitions within the conduction or valence bands, we can observe two absorption peaks in terahertz (THz) frequency range. While the interband electronic transitions between conduction and valence LLs show a series of absorption peaks in the visible range. We find that the proximity-induced exchange interaction, the carrier density, the strengths of the external electrical and magnetic fields can effectively modulate the positions of the absorption peaks and the shapes of the MO absorption spectra. The results obtained from this study can benefit to an in-depth understanding of the MO properties of ML-TMDs which can be potentially applied for magneto-optic, spintronic, and valleytronic devices working in visible to THz frequency bandwidths.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D3CP05949A,

title = {Optical spectra and exciton radiative lifetimes in bulk transition metal dichalcogenides},

author = {Cesar E. P. Villegas and Enesio Marinho and Pedro Venezuela and Alexandre Reily Rocha},

url = {http://dx.doi.org/10.1039/D3CP05949A},

doi = {10.1039/D3CP05949A},

year  = {2024},

date = {2024-04-16},

urldate = {2024-01-01},

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

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {The optical response of layered transition metal dichalcogenides (TMDCs) exhibits remarkable excitonic properties which are important from both fundamental and device application viewpoints. One of these phenomena is the observation of intralayer/interlayer excitons. While much effort has been done to characterize excitons in monolayer TMDCs and their heterostructures, a quite limited number of works have addressed the exciton spectra of their bulk counterparts. In this work, we employ ab initio many-body perturbation calculations to investigate the exciton dynamics and spectra of bulk 2H-MX2 (M = Mo, W, and X = S, Se). For molybdenum-based systems, we find the presence of interlayer excitons at energies higher than the first bright exciton (XA), with non-negligible strength intensity. Our results also show that interlayer excitons in tungsten-based systems are almost degenerate in energy with XA and possess very small oscillator strengths when compared with molybdenum-based systems. At room temperature, and considering the thermal exciton fine-structure population for the XA-exciton, we estimate effective radiative lifetimes in the range of ∼4–14 ns. For higher energy excitons we predict longer effective lifetimes of tens of nanoseconds.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{BENATTO2024109206,

title = {TMM−Sim: A Versatile Tool for Optical Simulation of Thin−Film Solar Cells},

author = {Leandro Benatto and Omar Mesquita and Kaike R. M. Pacheco and Lucimara S. Roman and Marlus Koehler and Rodrigo B. Capaz and Graziâni Candiotto},

url = {https://www.sciencedirect.com/science/article/pii/S0010465524001292},

doi = {https://doi.org/10.1016/j.cpc.2024.109206},

issn = {0010-4655},

year  = {2024},

date = {2024-04-16},

urldate = {2024-01-01},

journal = {Computer Physics Communications},

pages = {109206},

abstract = {The Transfer Matrix Method (TMM) has become a prominent tool for the optical simulation of thin−film solar cells, particularly among researchers specializing in organic semiconductors and perovskite materials. As the commercial viability of these solar cells continues to advance, driven by rapid developments in materials and production processes, the importance of optical simulation has grown significantly. By leveraging optical simulation, researchers can gain profound insights into photovoltaic phenomena, empowering the implementation of device optimization strategies to achieve enhanced performance. However, existing TMM−based packages exhibit limitations, such as requiring programming expertise, licensing fees, or lack of support for bilayer device simulation. In response to these gaps and challenges, we present the TMM Simulator (TMM−Sim), an intuitive and user−friendly tool to calculate essential photovoltaic parameters, including the optical electric field profile, exciton generation profile, fraction of light absorbed per layer, photocurrent, external quantum efficiency, internal quantum efficiency, and parasitic losses. An additional advantage of TMM−Sim lies in its capacity to generate outcomes suitable as input parameters for electro−optical device simulations. In this work, we offer a comprehensive guide, outlining a step−by−step process to use TMM−Sim, and provide a thorough analysis of the results. TMM−Sim is freely available, accessible through our web server (nanocalc.org), or downloadable from the TMM−Sim repository (for Unix, Windows, and macOS) on GitHub. With its user−friendly interface and powerful capabilities, TMM−Sim aims to facilitate and accelerate research in thin−film solar cells, fostering advancements in renewable energy technologies.},

keywords = {Optical Simulation, Refractive index, Software, Solar cell, Transfer matrix method},

pubstate = {published},

tppubtype = {article}

}

@article{GONTIJO2024129279,

title = {Resonant enhancement of the 2G Raman band in twisted bilayer graphene},

author = {Rafael N. Gontijo and Marcus V. O. Moutinho and Ariete Righi and Po-Wen Chiu and Pedro Venezuela and Marcos A. Pimenta},

url = {https://www.sciencedirect.com/science/article/pii/S0254058424004048},

doi = {https://doi.org/10.1016/j.matchemphys.2024.129279},

issn = {0254-0584},

year  = {2024},

date = {2024-04-12},

urldate = {2024-01-01},

journal = {Materials Chemistry and Physics},

pages = {129279},

abstract = {Raman spectroscopy is an extremely useful tool to characterize graphene systems. The strongest Raman features are the first-order G band and the second-order 2D and 2D′ bands, which are the overtones of the double resonance D and D’ bands. However, the 2G band, which is the overtone of the G band, is not usually observed in the spectra of monolayer graphene and of crystalline graphite. In this work, we present an experimental and theoretical investigation of the resonance Raman spectra in twisted bilayer graphene (TBG) with different twisting angles and using several laser excitation energies in the NIR and visible ranges. We observed that the 2G band is enhanced when the incident photons are in resonance with the transition between the van Hove singularities in the density of states of the TBG. We show that the 2G band has three contributions (2G1, 2G2 and 2G3), that are not dispersive by changing the laser excitation energy. We also present theoretical calculations showing that the 2G1 and 2G2 bands are related to combinations of the in-phase (IP) and out-of-phase (OP) vibrations of the atoms in the different layers. The Raman excitation profiles (REPs) of the 2G peaks are upshifted in comparison with the REP of the G band. This behavior was confirmed theoretically using a graphene tight binding model. We conclude that the different resonance behavior comes from the fact that the G band is a first-order process whereas the 2G band is second-order processes giving rise to overall different resonance conditions.},

keywords = {Electronic structure, Resonant Raman spectroscopy, Twisted bilayer graphene},

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{DEOLIVEIRA2024160041,

title = {Unveiling the electronic properties of BiP3 triphosphide from bulk to graphene-based heterostructures by first-principles calculations},

author = {I. S. S. Oliveira and Erika Nascimento Lima and Roberto H. Miwa and Dominike P. Andrade Deus},

url = {https://www.sciencedirect.com/science/article/pii/S0169433224007542},

doi = {https://doi.org/10.1016/j.apsusc.2024.160041},

issn = {0169-4332},

year  = {2024},

date = {2024-04-10},

urldate = {2024-04-10},

journal = {Applied Surface Science},

pages = {160041},

abstract = {In our study, we conduct the structural and electronic properties of bismuth triphosphide (BiP3) in its bulk, few-layer, and monolayer forms. We found that BiP3 in bulk exhibits a metallic stable layered structure. The exfoliation energy of 1.07 J/m2 indicates ease exfoliation, comparable to other triphosphides. The band gap varies with thickness, transitioning from semiconductor—metal between four to five layers, influenced by interlayer coupling and quantum confinement. We also investigated the heterostructure created by depositing graphene (G) on few-layer BiP3. In monolayer (G/m-BiP3) and bilayer (G/2L-BiP3) forms, a metal–semiconductor junction is formed, characterized by weak vdW interactions at the interface and exhibiting p-type Schottky contacts. We observed that the Schottky Barrier Height (SBH) can be modulated by altering the interlayer distance between G and BiP3. This adjustment allows transitions between n-type and p-type Schottky contacts in G/m-BiP3 and the formation of an ohmic contact in G/2L-BiP3. Furthermore, applying an electric field affects the SBH, leading to similar transitions and the development of an ohmic contact. Additionally, our study shows that n-doping in graphene increases with the number of BiP3 layers and external electric field application. These properties position BiP3 few-layer as a promising material for nanoelectronic, optoelectronic, and graphene-based devices.},

keywords = {2D material, First-principles calculations, Graphene interface, Layered materials, Schottky barrier, Triphosphide},

pubstate = {published},

tppubtype = {article}

}

@article{Ferreira2024,

title = {Unraveling the rapid CO2 mineralization experiment using the Paraná flood basalts of South America},

author = {Alanielson Ferreira and Roberto Ventura Santos and Tarcísio Silva de Almeida and Maryene Alves Camargo and José André Filho and Caetano R. Miranda and Saulo de Tarso Alves dos Passos and Alvaro David Torrez Baptista and Colombo Celso Gaeta Tassinari and Valentina Alzate Rubio and Gabriel Godinho Capistrano},

url = {https://www.nature.com/articles/s41598-024-58729-w},

doi = {10.1038/s41598-024-58729-w},

issn = {2045-2322},

year  = {2024},

date = {2024-04-06},

urldate = {2024-12-00},

journal = {Sci Rep},

volume = {14},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {AbstractCO2 capture and storage in geological reservoirs have the potential to significantly mitigate the effects of anthropogenic gas emissions on global climate. Here, we report the results of the first laboratory experiments of CO2 injection in continental flood basalts of South America. The results show that the analyzed basalts have a mineral assemblage, texture and composition that efficiently allows a fast carbonate precipitation that starts 72 h after injection. Based on the availability of calcium, chemical monitoring indicates an estimated CO2 storage of ~ 75%. The carbonate precipitation led to the precipitation of aragonite (75.9%), dolomite (19.6%), and calcite (4.6%).},

keywords = {Multidisciplinary},

pubstate = {published},

tppubtype = {article}

}

@article{10.1088/2515-7655/ad39dc,

title = {Charging behavior of ZnMn2O4 and LiMn2O4 in a zinc- and lithium-ion battery: an ab initio study},

author = {Osmar M Sousa and Lucy V C Assali and Milan V Lalic and C Moyses Araujo and Olle Eriksson and Helena M Petrilli and Angela B. Klautau},

url = {http://iopscience.iop.org/article/10.1088/2515-7655/ad39dc},

doi = {10.1088/2515-7655/ad39dc},

year  = {2024},

date = {2024-04-03},

urldate = {2024-04-03},

journal = {Journal of Physics: Energy},

abstract = {Zinc-ion batteries (ZIB) employing aqueous electrolytes have emerged as viable successors to the widely used lithium-ion batteries (LIBs), attributed to their cost-effectiveness, environmental friendliness, and intrinsic safety features. Despite these advantages, the performance of ZIBs is significantly hindered by the scarcity of suitable cathode materials, positioning manganese zinc oxide (ZnMn2O4) as a potential solution. In this study, we describe the ZnMn2O4 (ZMO) compound focusing on its properties variations during Zn extraction and potential battery applications. For the sake of comparison, we also analyze the same properties of the LiMn2O4 in its tetragonal phase (TLMO), for the first time, motivated by a recent discovery that the substitution of Zn ions by Li in ZMO forms isostructural TLMO compound at room temperature. The study was conducted within the density functional theory (DFT) framework, where the structural, electronic, magnetic, electrochemical, and spectroscopic properties of ZMO and TLMO are investigated under various conditions. Although both systems crystallize in tetragonal structures, they demonstrate distinct electronic and magnetic properties due todifferent oxidation states of the Mn. The TLMO exhibits a narrower band gap compared to ZMO, indicating enhanced electrical conductivity. In addition, TLMO presented a lower diffusion energy barrier than ZMO, indicating better ionic conductivity. To evaluate the potential application of these materials in battery technologies, we further explored their volume changes during charging/discharging cycles, simulating Zn or Li ions extraction. TLMO underwent a significant volume contraction of 5.8% upon complete Li removal, while ZMO experienced a more pronounced contraction of 12.5% with full Zn removal. By adjusting ion extraction levels, it is possible to reduce these contractions, thereby approaching more viable battery applications. Furthermore, spectroscopy results provide insights into the electronic transitions and validate the computational findings, consolidating our understanding of the intrinsic properties of ZMO and TLMO.
},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{D4CP00033A,

title = {Directional dependence of the electronic and transport properties of Biphenylene under strain conditions},

author = {Danilo Kuritza and Roberto H. Miwa and José E. Padilha},

url = {http://dx.doi.org/10.1039/D4CP00033A},

doi = {10.1039/D4CP00033A},

year  = {2024},

date = {2024-03-26},

urldate = {2024-01-01},

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

pages = {-},

publisher = {The Royal Society of Chemistry},

abstract = {In this study, we investigated the electronic and electronic transport properties of biphenylene (BPN) using first-principles density functional theory (DFT) calculations combined with the non-equilibrium Green's function (NEGF) formalism. We have focused on understanding the electronic properties of BPN, and the anisotropic behavior of electronic transport upon external strain. We found the emergence of electronic stripes (ESs) on the BPN surface and the formation of type-II Dirac cone near the Fermi level. In the sequence, the electronic transport results reveal that such ESs dictate the anisotropic behavior of the transmission function. Finally, we show that the tuning of the (anisotropic) electronic current, mediated by external mechanical strain, is ruled by the energy position of the lowest unoccupied states with wave-vectors perpedicular to the ESs. This control could be advantageous for applications in nanoelectronic devices that require precise control of current direction.},

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{PhysRevB.109.115123,

title = {Collective excitations in three-dimensional Dirac systems},

author = {Q. N. Li and P. Vasilopoulos and F. M. Peeters and W. Xu and Y. M. Xiao and Milorad V. Milošević},

url = {https://link.aps.org/doi/10.1103/PhysRevB.109.115123},

doi = {10.1103/PhysRevB.109.115123},

year  = {2024},

date = {2024-03-13},

urldate = {2024-03-01},

journal = {Phys. Rev. B},

volume = {109},

issue = {11},

pages = {115123},

publisher = {American Physical Society},

abstract = {We provide the plasmon spectrum and related properties of the three-dimensional (3D) Dirac semimetals Na 3 Bi and Cd 3 As 2 based on the random-phase approximation. The necessary one-electron eigenvalues and eigenfunctions are obtained from an effective k ⋅ p Hamiltonian. Below the energy at which the velocity v z along the k z axis vanishes, the density of states differs drastically from that of a 3D electron gas (3DEG) or graphene. The dispersion relation is anisotropic for wave vectors parallel ( q ) and perpendicular ( q z ) to the ( x , y ) plane and is markedly different than that of graphene or a 3DEG. The same holds for the energy-loss function. Both depend sensitively on the position of the Fermi energy E F relative to the region of the Berry curvature of the bands. For E F below the energy at which v z vanishes, the range of the relevant wave vectors q and q z shrinks, for q z by about one order of magnitude.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Khatun2024,

title = {Solid State Reaction Epitaxy, A New Approach for Synthesizing Van der Waals heterolayers: The Case of Mn and Cr on Bi_{2}Se_{3}},

author = {Salma Khatun and Onyedikachi Alanwoko and Vimukthi Pathirage and Caique C. de Oliveira and Raphael M. Tromer and Pedro A. S. Autreto and Douglas S. Galvao and Matthias Batzill},

doi = {10.1002/adfm.202315112},

issn = {1616-3028},

year  = {2024},

date = {2024-03-12},

urldate = {2024-03-12},

journal = {Adv Funct Materials},

publisher = {Wiley},

abstract = {AbstractVan der Waals (vdW) heterostructures that pair materials with diverse properties enable various quantum phenomena. However, the direct growth of vdW heterostructures is challenging. Modification of the surface layer of quantum materials to introduce new properties is an alternative process akin to solid state reaction. Here, vapor deposited transition metals (TMs), Cr and Mn, are reacted with Bi2Se3 with the goal to transform the surface layer to XBi2Se4 (X = Cr, Mn). Experiments and ab initio MD simulations demonstrate that the TMs have a high selenium affinity driving Se diffusion toward the TM. For monolayer Cr, the surface Bi2Se3 is reduced to Bi2‐layer and a stable (pseudo) 2D Cr1+δSe2 layer is formed. In contrast, monolayer Mn can transform upon mild annealing into MnBi2Se4. This phase only forms for a precise amount of initial Mn deposition. Sub‐monolayer amounts dissolve into the bulk, and multilayers form stable MnSe adlayers. This study highlights the delicate energy balance between adlayers and desired surface modified layers that governs the interface reactions and that the formation of stable adlayers can prevent the reaction with the substrate. The success of obtaining MnBi2Se4 points toward an approach for the engineering of other multicomponent vdW materials by surface reactions.},

keywords = {Biomaterials, Condensed Matter Physics, Electrochemistry, Electronic, Optical and Magnetic Materials},

pubstate = {published},

tppubtype = {article}

}