Docente
UFMT
Teldo A. S. Pereira
Publicações
2026
Barboza, Elisangela Silva; Dias, Alexandre C.; Costa, Diego R.; Farias, Gil Aquino; Venezuela, Pedro; Lima, Erika N.; Pereira, Teldo A. S.
First-principles investigation of 2D honeycomb III–V semiconductors: Stability, electronic structure, excitons and optical response Journal Article
Em: Computational Condensed Matter, vol. 48, 2026, ISSN: 2352-2143.
@article{daSilvaBarboza2026,
title = {First-principles investigation of 2D honeycomb III–V semiconductors: Stability, electronic structure, excitons and optical response},
author = {Elisangela Silva Barboza and Alexandre C. Dias and Diego R. Costa and Gil Aquino Farias and Pedro Venezuela and Erika N. Lima and Teldo A. S. Pereira},
doi = {10.1016/j.cocom.2026.e01351},
issn = {2352-2143},
year = {2026},
date = {2026-10-01},
journal = {Computational Condensed Matter},
volume = {48},
publisher = {Elsevier BV},
abstract = {This study investigates the structural, electronic, vibrational, optical, and excitonic properties of conventional III–V semiconductors organized in a two-dimensional honeycomb lattice. Our methodology integrates first-principles calculations based on Density Functional Theory (DFT), supplemented by ab initio molecular dynamics (AIMD) simulations up to 300 K to confirm thermal stability. The dynamic stability was further corroborated through rigorous phonon dispersion analysis. Furthermore, a tight-binding method based on maximally localized Wannier functions, combined with the resolution of the Bethe–Salpeter equation was employed to elucidate the electronic structure and the influence of excitonic effects on the linear optical response. These findings provide a comprehensive understanding of the fundamental physics of III–V semiconductors in 2D architectures, establishing the theoretical benchmarks for their potential performance in advanced optoelectronic applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
This study investigates the structural, electronic, vibrational, optical, and excitonic properties of conventional III–V semiconductors organized in a two-dimensional honeycomb lattice. Our methodology integrates first-principles calculations based on Density Functional Theory (DFT), supplemented by ab initio molecular dynamics (AIMD) simulations up to 300 K to confirm thermal stability. The dynamic stability was further corroborated through rigorous phonon dispersion analysis. Furthermore, a tight-binding method based on maximally localized Wannier functions, combined with the resolution of the Bethe–Salpeter equation was employed to elucidate the electronic structure and the influence of excitonic effects on the linear optical response. These findings provide a comprehensive understanding of the fundamental physics of III–V semiconductors in 2D architectures, establishing the theoretical benchmarks for their potential performance in advanced optoelectronic applications.
Rubstein, J.; Chaves, Andrey; Pereira, T. A. S.; Filho, R. N. Costa; Peeters, F. M.; Costa, D. R.
Elliptical orbit motion of moiré exciton wave packets in twisted van der Waals heterobilayers Journal Article
Em: Phys. Rev. B, vol. 113, não 19, 2026, ISSN: 2469-9969.
@article{Rubstein2026,
title = {Elliptical orbit motion of moiré exciton wave packets in twisted van der Waals heterobilayers},
author = {J. Rubstein and Andrey Chaves and T. A. S. Pereira and R. N. Costa Filho and F. M. Peeters and D. R. Costa},
doi = {10.1103/npj1-54hc},
issn = {2469-9969},
year = {2026},
date = {2026-05-18},
journal = {Phys. Rev. B},
volume = {113},
number = {19},
publisher = {American Physical Society (APS)},
abstract = {Twisted heterobilayers of transition metal dichalcogenides exhibit a moiré pattern that translates into a honeycomb lattice of single-particle gap minima, thus resulting in a superlattice potential for excitons. The quasiparticle associated with the Bloch state of such excitons is known as a moiré exciton, and its band structure corresponds to that of a massive Dirac fermion. Here, we investigate the wavepacket dynamics of such moiré excitons using a momentum-space tight-binding model. Our results demonstrate that wavepackets that populate all the regions of gap minima at the Γ-point of the moiré superlattice exhibit an elliptical, cyclotron-like motion, even for zero exciton momentum and in the absence of external forces and/or fields. We show that the period and size of these orbits are controllable via external parameters, such as perpendicularly applied electric fields and the interlayer twist angle. To provide a deeper physical insight, we derive an effective continuum model for the moiré exciton, which reveals a direct analogy to an anisotropic Rashba-like Hamiltonian, thereby explaining the origin of the elliptical trajectories. The analytical solutions for the center-of-mass motion, obtained from the Heisenberg equations of motion, are in excellent agreement with our full numerical simulations. Furthermore, we explore the topological aspects of the system, demonstrating that the anisotropic Berry curvature and the associated nonzero Chern numbers govern the directionality (clockwise or counterclockwise) of the cyclotron-like orbits, linking the exciton's trajectory to the underlying topology of its band structure.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Twisted heterobilayers of transition metal dichalcogenides exhibit a moiré pattern that translates into a honeycomb lattice of single-particle gap minima, thus resulting in a superlattice potential for excitons. The quasiparticle associated with the Bloch state of such excitons is known as a moiré exciton, and its band structure corresponds to that of a massive Dirac fermion. Here, we investigate the wavepacket dynamics of such moiré excitons using a momentum-space tight-binding model. Our results demonstrate that wavepackets that populate all the regions of gap minima at the Γ-point of the moiré superlattice exhibit an elliptical, cyclotron-like motion, even for zero exciton momentum and in the absence of external forces and/or fields. We show that the period and size of these orbits are controllable via external parameters, such as perpendicularly applied electric fields and the interlayer twist angle. To provide a deeper physical insight, we derive an effective continuum model for the moiré exciton, which reveals a direct analogy to an anisotropic Rashba-like Hamiltonian, thereby explaining the origin of the elliptical trajectories. The analytical solutions for the center-of-mass motion, obtained from the Heisenberg equations of motion, are in excellent agreement with our full numerical simulations. Furthermore, we explore the topological aspects of the system, demonstrating that the anisotropic Berry curvature and the associated nonzero Chern numbers govern the directionality (clockwise or counterclockwise) of the cyclotron-like orbits, linking the exciton's trajectory to the underlying topology of its band structure.
Lima, Erika N.; Pereira, Teldo A. S.; Barboza, Elisangela S.; Pacine, Dominike; Oliveira, Igor S. S.
Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures Miscellaneous
2026.
@misc{lima2026descriptorbasedclassificationinterfacialelectronic,
title = {Descriptor-Based Classification of Interfacial Electronic Coupling in Janus XP3-Based 2D Heterostructures},
author = {Erika N. Lima and Teldo A. S. Pereira and Elisangela S. Barboza and Dominike Pacine and Igor S. S. Oliveira},
url = {https://arxiv.org/abs/2603.16000},
year = {2026},
date = {2026-03-16},
urldate = {2026-01-01},
abstract = {Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectronic, and catalytic applications. Here, we investigate vertical heterobilayers constructed from two distinct XP3 monolayers (X = As, Ge, Sb, Bi, Sn, Al, Ga, and Pb) using first-principles density functional theory. The resulting Janus heterobilayers are energetically favorable and elastically stable, with electronic band gaps ranging from metallic and near-metallic to semiconducting regimes. Interlayer interactions induce significant band renormalization, including transitions between type I and type II alignment upon structural relaxation. To rationalize these effects, we establish a descriptor-based framework based on the metal metal interlayer distance, interfacial electron localization, and Bader charge redistribution. This combined analysis discriminates vdW-like, polar covalent, and ionic interaction regimes, with systematic trends governed by the average atomic number of the constituent elements. Optical absorption calculations indicate visible-to-near-infrared activity in selected systems, and band-edge alignment identifies promising candidates for selective redox processes. Overall, the proposed descriptor-based strategy provides a physically grounded route for identifying and engineering interfacial coupling in XP3 heterostructures and can be extended to other classes of two-dimensional material interfaces.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Understanding and controlling interfacial electronic coupling in two-dimensional (2D) heterostructures is essential for designing functional materials for electronic, optoelectronic, and catalytic applications. Here, we investigate vertical heterobilayers constructed from two distinct XP3 monolayers (X = As, Ge, Sb, Bi, Sn, Al, Ga, and Pb) using first-principles density functional theory. The resulting Janus heterobilayers are energetically favorable and elastically stable, with electronic band gaps ranging from metallic and near-metallic to semiconducting regimes. Interlayer interactions induce significant band renormalization, including transitions between type I and type II alignment upon structural relaxation. To rationalize these effects, we establish a descriptor-based framework based on the metal metal interlayer distance, interfacial electron localization, and Bader charge redistribution. This combined analysis discriminates vdW-like, polar covalent, and ionic interaction regimes, with systematic trends governed by the average atomic number of the constituent elements. Optical absorption calculations indicate visible-to-near-infrared activity in selected systems, and band-edge alignment identifies promising candidates for selective redox processes. Overall, the proposed descriptor-based strategy provides a physically grounded route for identifying and engineering interfacial coupling in XP3 heterostructures and can be extended to other classes of two-dimensional material interfaces.
Junior, M. L. Pereira; Luz, M. G. E.; Cesana, P.; Rosa, A. L.; Piotrowski, M. J.; Guedes-Sobrinho, D.; Pereira, T. A. S.; Moujaes, E. A.; Dias, A. C.; Tromer, R. M.
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials Miscellaneous
2026.
@misc{junior2026chalcogenimpuritybarriers2d,
title = {Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials},
author = {M. L. Pereira Junior and M. G. E. Luz and P. Cesana and A. L. Rosa and M. J. Piotrowski and D. Guedes-Sobrinho and T. A. S. Pereira and E. A. Moujaes and A. C. Dias and R. M. Tromer},
url = {https://arxiv.org/abs/2602.22978},
year = {2026},
date = {2026-02-26},
urldate = {2026-01-01},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Junior, M. L. Pereira; Luz, M. G. E.; Cesana, P.; Rosa, A. L.; Piotrowski, M. J.; Guedes-Sobrinho, D.; Pereira, T. A. S.; Moujaes, E. A.; Dias, A. C.; Tromer, R. M.
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials Miscellaneous
2026.
@misc{junior2026chalcogenimpuritybarriers2db,
title = {Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials},
author = {M. L. Pereira Junior and M. G. E. Luz and P. Cesana and A. L. Rosa and M. J. Piotrowski and D. Guedes-Sobrinho and T. A. S. Pereira and E. A. Moujaes and A. C. Dias and R. M. Tromer},
url = {https://arxiv.org/abs/2602.22978},
year = {2026},
date = {2026-02-26},
urldate = {2026-01-01},
abstract = {Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as DFT, are often computationally extremely expensive for feasible large-scale screenings. Given such a scenario, we address a data-driven approach which integrates the semi-empirical Extended Huckel Method with machine learning techniques to estimate adsorption energy barriers in the case of three relevant chalcogen impurities, S, Se and Te. With this aim, we consider the 4036 2D materials found in the C2DB. The scheme employs the EHM to compute energy profiles along three in-plane migration paths, from which average barriers can be derived. The equilibrium distance between the impurity and the 2D surface is not calculated from a tie-consuming geometry optimization. Instead, it is estimated from a simple effective phenomenological expression. Physicochemical descriptors are then obtained from the Matminer library for curated features. Four different ML models are tested, with the XGBoost leading to the highest performance. We further use SHAP to verify the resulting predictions, focusing on the materials displaying the lowest barrier values. As it could be anticipated, we establish that the average valence electron count, electronegativity, and atomic number are typically the most relevant attributes to validate the ML model. But we also are able to determine, for the different chalcogen atoms, which other few descriptors likewise considerably influence the adsorption properties. Our results show that when combined with interpretable ML protocols, EHM can produce a scalable framework for choosing 2D structures that exhibit the desired capture/release dynamics pertinent in a variety of utilization.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as DFT, are often computationally extremely expensive for feasible large-scale screenings. Given such a scenario, we address a data-driven approach which integrates the semi-empirical Extended Huckel Method with machine learning techniques to estimate adsorption energy barriers in the case of three relevant chalcogen impurities, S, Se and Te. With this aim, we consider the 4036 2D materials found in the C2DB. The scheme employs the EHM to compute energy profiles along three in-plane migration paths, from which average barriers can be derived. The equilibrium distance between the impurity and the 2D surface is not calculated from a tie-consuming geometry optimization. Instead, it is estimated from a simple effective phenomenological expression. Physicochemical descriptors are then obtained from the Matminer library for curated features. Four different ML models are tested, with the XGBoost leading to the highest performance. We further use SHAP to verify the resulting predictions, focusing on the materials displaying the lowest barrier values. As it could be anticipated, we establish that the average valence electron count, electronegativity, and atomic number are typically the most relevant attributes to validate the ML model. But we also are able to determine, for the different chalcogen atoms, which other few descriptors likewise considerably influence the adsorption properties. Our results show that when combined with interpretable ML protocols, EHM can produce a scalable framework for choosing 2D structures that exhibit the desired capture/release dynamics pertinent in a variety of utilization.
Junior, M. L. Pereira; Luz, M. G. E.; Cesana, P.; Rosa, A. L.; Piotrowski, M. J.; Guedes-Sobrinho, D.; Pereira, T. A. S.; Moujaes, E. A.; Dias, A. C.; Tromer, R. M.
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials Miscellaneous
2026.
@misc{junior2026chalcogenimpuritybarriers2dc,
title = {Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials},
author = {M. L. Pereira Junior and M. G. E. Luz and P. Cesana and A. L. Rosa and M. J. Piotrowski and D. Guedes-Sobrinho and T. A. S. Pereira and E. A. Moujaes and A. C. Dias and R. M. Tromer},
url = {https://arxiv.org/abs/2602.22978},
year = {2026},
date = {2026-02-26},
urldate = {2026-01-01},
abstract = {Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as DFT, are often computationally extremely expensive for feasible large-scale screenings. Given such a scenario, we address a data-driven approach which integrates the semi-empirical Extended Huckel Method with machine learning techniques to estimate adsorption energy barriers in the case of three relevant chalcogen impurities, S, Se and Te. With this aim, we consider the 4036 2D materials found in the C2DB. The scheme employs the EHM to compute energy profiles along three in-plane migration paths, from which average barriers can be derived. The equilibrium distance between the impurity and the 2D surface is not calculated from a tie-consuming geometry optimization. Instead, it is estimated from a simple effective phenomenological expression. Physicochemical descriptors are then obtained from the Matminer library for curated features. Four different ML models are tested, with the XGBoost leading to the highest performance. We further use SHAP to verify the resulting predictions, focusing on the materials displaying the lowest barrier values. As it could be anticipated, we establish that the average valence electron count, electronegativity, and atomic number are typically the most relevant attributes to validate the ML model. But we also are able to determine, for the different chalcogen atoms, which other few descriptors likewise considerably influence the adsorption properties. Our results show that when combined with interpretable ML protocols, EHM can produce a scalable framework for choosing 2D structures that exhibit the desired capture/release dynamics pertinent in a variety of utilization.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as DFT, are often computationally extremely expensive for feasible large-scale screenings. Given such a scenario, we address a data-driven approach which integrates the semi-empirical Extended Huckel Method with machine learning techniques to estimate adsorption energy barriers in the case of three relevant chalcogen impurities, S, Se and Te. With this aim, we consider the 4036 2D materials found in the C2DB. The scheme employs the EHM to compute energy profiles along three in-plane migration paths, from which average barriers can be derived. The equilibrium distance between the impurity and the 2D surface is not calculated from a tie-consuming geometry optimization. Instead, it is estimated from a simple effective phenomenological expression. Physicochemical descriptors are then obtained from the Matminer library for curated features. Four different ML models are tested, with the XGBoost leading to the highest performance. We further use SHAP to verify the resulting predictions, focusing on the materials displaying the lowest barrier values. As it could be anticipated, we establish that the average valence electron count, electronegativity, and atomic number are typically the most relevant attributes to validate the ML model. But we also are able to determine, for the different chalcogen atoms, which other few descriptors likewise considerably influence the adsorption properties. Our results show that when combined with interpretable ML protocols, EHM can produce a scalable framework for choosing 2D structures that exhibit the desired capture/release dynamics pertinent in a variety of utilization.
Lara, T. F. O.; Barros, E. B.; Godoy, M.; Filho, R. N. Costa; Pereira, T. A. S.; Costa, D. R.
Interconvertibility in the thermodynamic properties of Lieb-kagome lattices Journal Article
Em: Phys. Rev. B, vol. 113, não 4, 2026, ISSN: 2469-9969.
@article{Lara2026b,
title = {Interconvertibility in the thermodynamic properties of Lieb-kagome lattices},
author = {T. F. O. Lara and E. B. Barros and M. Godoy and R. N. Costa Filho and T. A. S. Pereira and D. R. Costa},
doi = {10.1103/xwpl-2xfg},
issn = {2469-9969},
year = {2026},
date = {2026-01-12},
journal = {Phys. Rev. B},
volume = {113},
number = {4},
publisher = {American Physical Society (APS)},
abstract = {The evolution of thermodynamic properties through the interconvertibility process between Lieb and kagome lattices is explored in the presence of a magnetic field and intrinsic spin-orbit coupling (ISOC). Both lattices share similar crystallographic characteristics that allow for description by a generic tight-binding model with one control parameter 𝜃 mapping the transition lattice stages (𝜋/2≤𝜃≤2𝜋/3), being Lieb (𝜃=𝜋/2) and kagome (𝜃=2𝜋/3) the limiting cases. The magnetic field applied perpendicularly to the monolayer Lieb-kagome system causes a Zeeman splitting of the band structure, and the ISOC lifts the band degeneracy. The density of states, band structures, specific heat, static spin susceptibility, internal energy, and Helmholtz energy are computed for different temperature values, magnetic field amplitudes, and ISOC strengths through the various evolutionary stages of Lieb-kagome lattices. Our numerical calculations show (i) a metal-to-semiconductor phase transition induced by the applied magnetic field for the case of non-null ISOC; (ii) that the Schottky peak increases its intensity the higher the magnetic field amplitude and also when the 𝜃 value increases between Lieb to kagome lattices; (iii) that the paramagnetic susceptibility at low temperature is strongly 𝜃 dependent, exhibiting lower values the higher the 𝜃 value; and (iv) that kagome lattice presents the lower internal energy at 𝑇=0, meaning to be the most stable thermodynamically investigated structure between the interconvertible lattices in the range from Lieb to kagome.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The evolution of thermodynamic properties through the interconvertibility process between Lieb and kagome lattices is explored in the presence of a magnetic field and intrinsic spin-orbit coupling (ISOC). Both lattices share similar crystallographic characteristics that allow for description by a generic tight-binding model with one control parameter 𝜃 mapping the transition lattice stages (𝜋/2≤𝜃≤2𝜋/3), being Lieb (𝜃=𝜋/2) and kagome (𝜃=2𝜋/3) the limiting cases. The magnetic field applied perpendicularly to the monolayer Lieb-kagome system causes a Zeeman splitting of the band structure, and the ISOC lifts the band degeneracy. The density of states, band structures, specific heat, static spin susceptibility, internal energy, and Helmholtz energy are computed for different temperature values, magnetic field amplitudes, and ISOC strengths through the various evolutionary stages of Lieb-kagome lattices. Our numerical calculations show (i) a metal-to-semiconductor phase transition induced by the applied magnetic field for the case of non-null ISOC; (ii) that the Schottky peak increases its intensity the higher the magnetic field amplitude and also when the 𝜃 value increases between Lieb to kagome lattices; (iii) that the paramagnetic susceptibility at low temperature is strongly 𝜃 dependent, exhibiting lower values the higher the 𝜃 value; and (iv) that kagome lattice presents the lower internal energy at 𝑇=0, meaning to be the most stable thermodynamically investigated structure between the interconvertible lattices in the range from Lieb to kagome.
Lara, Temerson Fernando Oliveira Lara Oliveira; Barros, E B; Pereira, Teldo A. S.; Costa, Diego Rabelo
Symmetry analysis of the mono- and bilayer Lieb-kagome lattices Journal Article
Em: J. Phys.: Condens. Matter, 2026, ISSN: 1361-648X.
@article{Lara2026,
title = {Symmetry analysis of the mono- and bilayer Lieb-kagome lattices},
author = {Temerson Fernando Oliveira Lara Oliveira Lara and E B Barros and Teldo A. S. Pereira and Diego Rabelo Costa},
doi = {10.1088/1361-648x/ae35f8},
issn = {1361-648X},
year = {2026},
date = {2026-01-08},
urldate = {2026-01-08},
journal = {J. Phys.: Condens. Matter},
publisher = {IOP Publishing},
abstract = {<jats:title>Abstract</jats:title>
<jats:p>Based on the interconvertibility between the Lieb and Kagome lattices, parametrized by $theta in [pi/2, 2pi/3]$, we investigate the electronic properties of monolayer and bilayer Lieb-Kagome systems using a group-theoretical approach to classify and identify degeneracies at high-symmetry points via irreducible representations. In the monolayer case, the variation of $theta$ induces a transition in the point group from $D_4h$ (Lieb) to $D_6h$ (Kagome), passing through $D_2h$, altering the band symmetries and leading to the lifting of degeneracies. In the intermediate stages, band crossings along the $vecM$–$vecGamma$ and $vecM$–$veĶ$ paths are guaranteed by compatibility relations between representations. In the bilayer system, AA stacking preserves the monolayer symmetries, while AB stacking induces an effectively non-symmorphic structure, with glide operations protecting double degeneracies at the $vecX$ and $vecM$ points. Using operator algebra and Herring's method, we show that such degeneracies remain robust throughout the entire morphological transition. Beyond the electronic classification, we extend the group-theoretical framework to derive the selection rules for interband optical transitions and to determine the vibrational normal modes, distinguishing those that are Raman-active and infrared-active. This unified and explicit symmetry-based approach not only consolidates previous analyses of Lieb and Kagome lattices but also provides a general framework that connects crystalline symmetry with measurable optical and vibrational responses along the Lieb–Kagome morph evolution.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title>
<jats:p>Based on the interconvertibility between the Lieb and Kagome lattices, parametrized by $theta in [pi/2, 2pi/3]$, we investigate the electronic properties of monolayer and bilayer Lieb-Kagome systems using a group-theoretical approach to classify and identify degeneracies at high-symmetry points via irreducible representations. In the monolayer case, the variation of $theta$ induces a transition in the point group from $D_4h$ (Lieb) to $D_6h$ (Kagome), passing through $D_2h$, altering the band symmetries and leading to the lifting of degeneracies. In the intermediate stages, band crossings along the $vecM$–$vecGamma$ and $vecM$–$veĶ$ paths are guaranteed by compatibility relations between representations. In the bilayer system, AA stacking preserves the monolayer symmetries, while AB stacking induces an effectively non-symmorphic structure, with glide operations protecting double degeneracies at the $vecX$ and $vecM$ points. Using operator algebra and Herring's method, we show that such degeneracies remain robust throughout the entire morphological transition. Beyond the electronic classification, we extend the group-theoretical framework to derive the selection rules for interband optical transitions and to determine the vibrational normal modes, distinguishing those that are Raman-active and infrared-active. This unified and explicit symmetry-based approach not only consolidates previous analyses of Lieb and Kagome lattices but also provides a general framework that connects crystalline symmetry with measurable optical and vibrational responses along the Lieb–Kagome morph evolution.</jats:p>
<jats:p>Based on the interconvertibility between the Lieb and Kagome lattices, parametrized by $theta in [pi/2, 2pi/3]$, we investigate the electronic properties of monolayer and bilayer Lieb-Kagome systems using a group-theoretical approach to classify and identify degeneracies at high-symmetry points via irreducible representations. In the monolayer case, the variation of $theta$ induces a transition in the point group from $D_4h$ (Lieb) to $D_6h$ (Kagome), passing through $D_2h$, altering the band symmetries and leading to the lifting of degeneracies. In the intermediate stages, band crossings along the $vecM$–$vecGamma$ and $vecM$–$veĶ$ paths are guaranteed by compatibility relations between representations. In the bilayer system, AA stacking preserves the monolayer symmetries, while AB stacking induces an effectively non-symmorphic structure, with glide operations protecting double degeneracies at the $vecX$ and $vecM$ points. Using operator algebra and Herring's method, we show that such degeneracies remain robust throughout the entire morphological transition. Beyond the electronic classification, we extend the group-theoretical framework to derive the selection rules for interband optical transitions and to determine the vibrational normal modes, distinguishing those that are Raman-active and infrared-active. This unified and explicit symmetry-based approach not only consolidates previous analyses of Lieb and Kagome lattices but also provides a general framework that connects crystalline symmetry with measurable optical and vibrational responses along the Lieb–Kagome morph evolution.</jats:p>
Junior, M. L. Pereira; Luz, M. G. E.; Cesana, P.; Rosa, A. L.; Piotrowski, M. J.; Guedes-Sobrinho, D.; Pereira, T. A. S.; Moujaes, E. A.; Dias, A. C.; Tromer, R. M.
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials Miscellaneous
2026.
@misc{junior2026chalcogenimpuritybarriers2dcb,
title = {Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials},
author = {M. L. Pereira Junior and M. G. E. Luz and P. Cesana and A. L. Rosa and M. J. Piotrowski and D. Guedes-Sobrinho and T. A. S. Pereira and E. A. Moujaes and A. C. Dias and R. M. Tromer},
url = {https://arxiv.org/abs/2602.22978},
year = {2026},
date = {2026-01-01},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
2025
Lara, T. F. O.; Barros, E. B.; Lima, W. P.; Nascimento, J. P. G.; Jr., J. Milton Pereira; Pereira, T. A. S.; Costa, D. R.
Electronic properties of multilayered Lieb, transition, and Kagome lattices Miscellaneous
2025.
@misc{lara2025electronicpropertiesmultilayeredlieb,
title = {Electronic properties of multilayered Lieb, transition, and Kagome lattices},
author = {T. F. O. Lara and E. B. Barros and W. P. Lima and J. P. G. Nascimento and J. Milton Pereira Jr. and T. A. S. Pereira and D. R. Costa},
url = {https://arxiv.org/abs/2506.15023},
year = {2025},
date = {2025-06-17},
urldate = {2025-01-01},
abstract = {Based on the interconvertibility feature shared between monolayer Lieb and Kagome lattices, which allows mapping transition lattice's stages between these two limits (), in this work we extend the recently proposed one-control () parameter tight-binding model for the case of a multilayer Lieb-Kagome system, by considering the two most-common stacks: AA and AB (Bernal). We systematically study the band transformations between the two lattices by adjusting the interlayer hopping and distance, with or without considering the influence of the nearest interlayer neighbors, for different numbers of stacked layers, and under the application of an external perpendicular electric field. The energetic changes are understood from the perspective of the layer dependence of the pseudospin components and the total probability density distributions. The present framework provides an appropriate and straightforward theoretical approach to continuously investigate the evolution of electronic properties in the multilayer Lieb-Kagome system under various external effects.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Based on the interconvertibility feature shared between monolayer Lieb and Kagome lattices, which allows mapping transition lattice's stages between these two limits (), in this work we extend the recently proposed one-control () parameter tight-binding model for the case of a multilayer Lieb-Kagome system, by considering the two most-common stacks: AA and AB (Bernal). We systematically study the band transformations between the two lattices by adjusting the interlayer hopping and distance, with or without considering the influence of the nearest interlayer neighbors, for different numbers of stacked layers, and under the application of an external perpendicular electric field. The energetic changes are understood from the perspective of the layer dependence of the pseudospin components and the total probability density distributions. The present framework provides an appropriate and straightforward theoretical approach to continuously investigate the evolution of electronic properties in the multilayer Lieb-Kagome system under various external effects.
2024
Almeida, L.; Pereira, Teldo A. S.; Lima, Erika Nascimento
Propriedades eletrônicas e topológicas do antimoneno sob efeito de tensão: uma abordagem por cálculos de primeiros princípios Journal Article
Em: JMFis, vol. 07, não 02, pp. 27–32, 2024, ISSN: 2965-1964.
@article{Almeida2024,
title = {Propriedades eletrônicas e topológicas do antimoneno sob efeito de tensão: uma abordagem por cálculos de primeiros princípios},
author = {L. Almeida and Teldo A. S. Pereira and Erika Nascimento Lima},
doi = {10.59396/29651964jmfis.7-2.27.2024},
issn = {2965-1964},
year = {2024},
date = {2024-12-09},
journal = {JMFis},
volume = {07},
number = {02},
pages = {27–32},
publisher = {Programa de Pós-Graduação em Física, Universidade Federal de Mato Grosso},
abstract = {Neste estudo, utilizamos cálculos baseados na teoria do funcional da densidade (DFT) para investigar as propriedades eletrônicas do antimoneno sob tração biaxial. Observamos que uma tensão de 2% induz uma transição de gap indireto para direto, que persiste até o fechamento do gap em 11%. Acima desse valor, o material volta a exibir gap indireto e passa a se comportar como um isolante topológico, confirmado pelo invariante Z2=1. Esses resultados demonstram a versatilidade do antimoneno e seu potencial para aplicações em nanoeletrônica e spintrônica.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Neste estudo, utilizamos cálculos baseados na teoria do funcional da densidade (DFT) para investigar as propriedades eletrônicas do antimoneno sob tração biaxial. Observamos que uma tensão de 2% induz uma transição de gap indireto para direto, que persiste até o fechamento do gap em 11%. Acima desse valor, o material volta a exibir gap indireto e passa a se comportar como um isolante topológico, confirmado pelo invariante Z2=1. Esses resultados demonstram a versatilidade do antimoneno e seu potencial para aplicações em nanoeletrônica e spintrônica.
Barboza, Elisangela Silva; Dias, Alexandre C.; Craco, Luis; Carara, Sabrina S.; Costa, Diego R.; Pereira, Teldo A. S.
Electronic, Excitonic, and Optical Properties of Zinc Blende Boron Arsenide Tuned by Hydrostatic Pressure Journal Article
Em: ACS Omega, vol. 9, não 48, pp. 47710–47718, 2024, ISSN: 2470-1343.
@article{daSilvaBarboza2024,
title = {Electronic, Excitonic, and Optical Properties of Zinc Blende Boron Arsenide Tuned by Hydrostatic Pressure},
author = {Elisangela Silva Barboza and Alexandre C. Dias and Luis Craco and Sabrina S. Carara and Diego R. Costa and Teldo A. S. Pereira},
doi = {10.1021/acsomega.4c07598},
issn = {2470-1343},
year = {2024},
date = {2024-12-03},
urldate = {2024-12-03},
journal = {ACS Omega},
volume = {9},
number = {48},
pages = {47710–47718},
publisher = {American Chemical Society (ACS)},
abstract = {Based on first-principles calculations combined with a maximally localized Wannier function tight-binding method and the Bethe–Salpeter equation formalism, we theoretically investigate the effects of hydrostatic pressure on the electronic, excitonic, and optical properties of zinc blende boron arsenide. Our findings show: (i) a pressure-induced semiconductor-to-metallic phase transition without causing any change in the structural crystallographic ordering, (ii) a decrease in excitonic binding energy with increasing pressure as a consequence of band gap engineering, and (iii) a small excitonic response in the indirect absorption regime due to the indirect band gap.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Based on first-principles calculations combined with a maximally localized Wannier function tight-binding method and the Bethe–Salpeter equation formalism, we theoretically investigate the effects of hydrostatic pressure on the electronic, excitonic, and optical properties of zinc blende boron arsenide. Our findings show: (i) a pressure-induced semiconductor-to-metallic phase transition without causing any change in the structural crystallographic ordering, (ii) a decrease in excitonic binding energy with increasing pressure as a consequence of band gap engineering, and (iii) a small excitonic response in the indirect absorption regime due to the indirect band gap.
Lara, Temerson F. O.; Costa, Diego R.; Almeida, Alice R.; Sousa, Ariel A.; Chaves, André J.; Chaves, Andrey; Pereira, Teldo A. S.
Type-II induced quantum confinement in type-I heterostructured semiconductor nanowires Journal Article
Em: Physica E: Low-dimensional Systems and Nanostructures, vol. 166, 2024, ISSN: 1386-9477.
@article{Lara2025,
title = {Type-II induced quantum confinement in type-I heterostructured semiconductor nanowires},
author = {Temerson F. O. Lara and Diego R. Costa and Alice R. Almeida and Ariel A. Sousa and André J. Chaves and Andrey Chaves and Teldo A. S. Pereira},
doi = {10.1016/j.physe.2024.116132},
issn = {1386-9477},
year = {2024},
date = {2024-11-09},
urldate = {2024-11-09},
journal = {Physica E: Low-dimensional Systems and Nanostructures},
volume = {166},
publisher = {Elsevier BV},
abstract = {We theoretically investigate the electronic properties of semiconductor nanowires with axial heterostructure. We employ the effective mass approximation within envelope wavefunction formalism to analyze the behavior of charge carriers in nanowires composed of two semiconductor materials with different energy gaps, grown along the wire axis, with a cylindrically symmetric shape. We start by considering a type-I band alignment, resulting in the formation of a quantum well structure. Then, we demonstrate that modifications in the effective mass and the structural parameters of the system make it possible to change the type of the band alignment, thus dictating the carrier confinement. For certain values of the wire radius and the ratio of effective masses between the well and barrier regions, the contribution of the kinetic energy term to the total effective confinement potential becomes predominant compared to the mismatched band potential. This leads to a switching in the preferential spatial distribution of the wave functions towards the barrier region, exhibiting characteristics of a type-II induced axial junction.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We theoretically investigate the electronic properties of semiconductor nanowires with axial heterostructure. We employ the effective mass approximation within envelope wavefunction formalism to analyze the behavior of charge carriers in nanowires composed of two semiconductor materials with different energy gaps, grown along the wire axis, with a cylindrically symmetric shape. We start by considering a type-I band alignment, resulting in the formation of a quantum well structure. Then, we demonstrate that modifications in the effective mass and the structural parameters of the system make it possible to change the type of the band alignment, thus dictating the carrier confinement. For certain values of the wire radius and the ratio of effective masses between the well and barrier regions, the contribution of the kinetic energy term to the total effective confinement potential becomes predominant compared to the mismatched band potential. This leads to a switching in the preferential spatial distribution of the wave functions towards the barrier region, exhibiting characteristics of a type-II induced axial junction.
Kegler, Vanessa D.; Oliveira, Igor S. S.; Pacine, Dominike; Nunes, Ricardo W.; Pereira, Teldo A. S.; Lima, Erika Nascimento
Group-IV Pentaoctite: A New 2D Material Family Miscellaneous
2024.
@misc{kegler2024groupivpentaoctitenew2d,
title = {Group-IV Pentaoctite: A New 2D Material Family},
author = {Vanessa D. Kegler and Igor S. S. Oliveira and Dominike Pacine and Ricardo W. Nunes and Teldo A. S. Pereira and Erika Nascimento Lima},
url = {https://arxiv.org/abs/2409.05986},
year = {2024},
date = {2024-09-11},
urldate = {2024-01-01},
abstract = {This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations. Stability is explored through phonon spectra and ab initio molecular dynamics simulations, confirming that all proposed structures are dynamically and thermally stable. Mechanical analysis shows that PO-C monolayers exhibit exceptional rigidity, while the others demonstrate greater flexibility, making them suitable for applications in foldable materials. The electronic properties show semimetallic behavior for PO-C and metallic behavior for PO-Si, while PO-Ge and PO-Sn possess narrow band gaps, positioning them as promising candidates for semiconductor applications. Additionally, PO-C exhibits potential as an efficient catalyst for the hydrogen evolution reaction (HER), with strain engineering further enhancing its catalytic performance. These findings suggest a wide range of technological applications, from nanoelectronics and nanomechanics to metal-free catalysis in sustainable energy production.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations. Stability is explored through phonon spectra and ab initio molecular dynamics simulations, confirming that all proposed structures are dynamically and thermally stable. Mechanical analysis shows that PO-C monolayers exhibit exceptional rigidity, while the others demonstrate greater flexibility, making them suitable for applications in foldable materials. The electronic properties show semimetallic behavior for PO-C and metallic behavior for PO-Si, while PO-Ge and PO-Sn possess narrow band gaps, positioning them as promising candidates for semiconductor applications. Additionally, PO-C exhibits potential as an efficient catalyst for the hydrogen evolution reaction (HER), with strain engineering further enhancing its catalytic performance. These findings suggest a wide range of technological applications, from nanoelectronics and nanomechanics to metal-free catalysis in sustainable energy production.
Barboza, Elisangela Silva; Cruz, Kessia L. M.; Ferreira, Ramon S.; Dias, Alexandre C.; Lima, Erika Nascimento; Costa, Diego R.; Pereira, Teldo A. S.
Stability and Optoelectronic Properties of Two-Dimensional Gallium Phosphide Journal Article
Em: ACS Omega, vol. 0, não 0, pp. null, 2024.
@article{doi:10.1021/acsomega.4c03861,
title = {Stability and Optoelectronic Properties of Two-Dimensional Gallium Phosphide},
author = {Elisangela Silva Barboza and Kessia L. M. Cruz and Ramon S. Ferreira and Alexandre C. Dias and Erika Nascimento Lima and Diego R. Costa and Teldo A. S. Pereira},
url = {https://doi.org/10.1021/acsomega.4c03861},
doi = {10.1021/acsomega.4c03861},
year = {2024},
date = {2024-08-08},
journal = {ACS Omega},
volume = {0},
number = {0},
pages = {null},
abstract = {Using first-principles calculations, density functional theory, and the tight-binding method, we investigate the optoelectronic properties of two-dimensional gallium phosphide (2D GaP). Our investigation covers electronic properties, such as band structure and electronic band gap, and optical properties, including absorption spectra, refractive index, and reflectivity, considering excitonic effects. Additionally, structural aspects such as stability, elastic properties, and Raman and infrared spectra are also analyzed. This comprehensive study brings up valuable insights into 2D GaP physics, evincing the key features that make it a potential material for optoelectronic applications, such as photodetectors and solar cells.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Using first-principles calculations, density functional theory, and the tight-binding method, we investigate the optoelectronic properties of two-dimensional gallium phosphide (2D GaP). Our investigation covers electronic properties, such as band structure and electronic band gap, and optical properties, including absorption spectra, refractive index, and reflectivity, considering excitonic effects. Additionally, structural aspects such as stability, elastic properties, and Raman and infrared spectra are also analyzed. This comprehensive study brings up valuable insights into 2D GaP physics, evincing the key features that make it a potential material for optoelectronic applications, such as photodetectors and solar cells.
2023
Tenório, Luiz G. M.; Pereira, Teldo A. S.; Mohseni, K.; Frederico, T.; Hadizadeh, M. R.; Costa, Diego R.; Chaves, André J.
Tunable properties of excitons in double monolayer semiconductor heterostructures Journal Article
Em: Phys. Rev. B, vol. 108, iss. 3, pp. 035421, 2023.
@article{PhysRevB.108.035421,
title = {Tunable properties of excitons in double monolayer semiconductor heterostructures},
author = {Luiz G. M. Tenório and Teldo A. S. Pereira and K. Mohseni and T. Frederico and M. R. Hadizadeh and Diego R. Costa and André J. Chaves},
url = {https://link.aps.org/doi/10.1103/PhysRevB.108.035421},
doi = {10.1103/PhysRevB.108.035421},
year = {2023},
date = {2023-07-01},
journal = {Phys. Rev. B},
volume = {108},
issue = {3},
pages = {035421},
publisher = {American Physical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Craco, L.; Carara, S. S.; Barboza, E. Silva; Milošević, Milorad V.; Pereira, Teldo A. S.
Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder Journal Article
Em: RSC Adv., vol. 13, não 26, pp. 17907–17913, 2023, ISSN: 2046-2069.
@article{Craco2023,
title = {Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder},
author = {L. Craco and S. S. Carara and E. Silva Barboza and Milorad V. Milošević and Teldo A. S. Pereira},
doi = {10.1039/d3ra00898c},
issn = {2046-2069},
year = {2023},
date = {2023-06-09},
urldate = {2023-06-09},
journal = {RSC Adv.},
volume = {13},
number = {26},
pages = {17907–17913},
publisher = {Royal Society of Chemistry (RSC)},
abstract = {<jats:p>Crystal structure of cubic BAs bulk crystal. B and As are represented as small and large spheres, respectively.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:p>Crystal structure of cubic BAs bulk crystal. B and As are represented as small and large spheres, respectively.</jats:p>
