2024
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.; da Silva Barboza, E.; 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. da 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 = {Crystal structure of cubic BAs bulk crystal. B and As are represented as small and large spheres, respectively.},
keywords = {General Chemical Engineering, General Chemistry},
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>
Lucas Ribeiro Gomes