Publicações de Roberto Hiroki Miwa
Perin, Gabriel; Kuritza, Danilo; Barbosa, Rafael; Tresco, Gustavo; Pontes, Renato B.; Miwa, Roberto H.; Padilha, José E. Em: Phys. Rev. Mater., vol. 7, iss. 10, pp. 104003, 2023. de Andrade Deus, Dominike P.; Lopes, João Marcelo J.; Miwa, Roberto H. Stacking order effects on the energetics and electronic properties of Em: Carbon, vol. 213, 2023, ISSN: 0008-6223. Links | BibTeX | Tags: General Chemistry, General Materials Science Aslla-Quispe, A. P.; Cruz-Yupanqui, G. M.; Miwa, Roberto H.; Guerra, J. D. S. Ab initio study of samarium doped barium titanate Journal Article Em: Ferroelectrics, vol. 611, não 1, pp. 13–24, 2023, ISSN: 1563-5112. Links | BibTeX | Tags: Condensed Matter Physics, Electronic, Optical and Magnetic Materials de Lima, F. Crasto; Focassio, B; Miwa, Roberto H.; Fazzio, Adalberto Topological insulating phase arising in transition metal dichalcogenide alloy Journal Article Em: 2D Materials, vol. 10, não 3, pp. 035001, 2023. Resumo | Links | BibTeX | Tags: Silvestre, G. H.; de Lima, F. Crasto; Bernardes, J. S.; Fazzio, Adalberto; Miwa, Roberto H. Nanoscale structural and electronic properties of cellulose/graphene interfaces Journal Article Em: Phys. Chem. Chem. Phys., vol. 25, não 2, pp. 1161–1168, 2023, ISSN: 1463-9084. Resumo | Links | BibTeX | Tags: General Physics and Astronomy, Physical and Theoretical Chemistry Scopel, Wanderlã L.; de Lima, F. Crasto; Souza, Pedro H.; Padilha, José E.; Miwa, Roberto H. Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties Journal Article Em: The Journal of Physical Chemistry C, vol. 127, não 35, pp. 17556-17566, 2023. Resumo | Links | BibTeX | Tags: Barbosa, Rafael; Kuritza, Danilo; Perin, Gabriel; Miwa, Roberto H.; Pontes, R. B.; Padilha, José E. Electronic and optical properties of Janus-like hexagonal monolayer materials of group IV-VI Journal Article Em: Phys. Rev. Mater., vol. 7, iss. 1, pp. 014001, 2023. Lopes, Emmanuel V. C.; Baierle, Rogerio J.; Miwa, Roberto H.; Schmidt, Tome M. Noncentrosymmetric two-dimensional Weyl semimetals in porous Si/Ge structures Working paper 2023. Resumo | Links | BibTeX | Tags: Deus, Dominike P. Andrade; Oliveira, Igor S. S.; Miwa, Roberto H.; Nascimento, Erika L. Unveiling the electronic properties of BiP3 triphosphide from bulk to heterostructures by first principles calculations Working paper 2023. Resumo | Links | BibTeX | Tags: 2023
@article{PhysRevMaterials.7.104003,
title = {First-principles study of bilayers $mathrmZnX$ and $mathrmCdX$ ($X=mathrmS,mathrmSe,mathrmTe$) direct band-gap semiconductors and their van der Waals heterostructures},
author = {Gabriel Perin and Danilo Kuritza and Rafael Barbosa and Gustavo Tresco and Renato B. Pontes and Roberto H. Miwa and José E. Padilha},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.104003},
doi = {10.1103/PhysRevMaterials.7.104003},
year = {2023},
date = {2023-10-01},
urldate = {2023-10-01},
journal = {Phys. Rev. Mater.},
volume = {7},
issue = {10},
pages = {104003},
publisher = {American Physical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
@article{Deus2023,
title = {Stacking order effects on the energetics and electronic properties of
author = {Dominike P. de Andrade Deus and João Marcelo J. Lopes and Roberto H. Miwa},
doi = {10.1016/j.carbon.2023.118244},
issn = {0008-6223},
year = {2023},
date = {2023-09-00},
journal = {Carbon},
volume = {213},
publisher = {Elsevier BV},
keywords = {General Chemistry, General Materials Science},
pubstate = {published},
tppubtype = {article}
}
@article{Aslla-Quispe2023,
title = {Ab initio study of samarium doped barium titanate},
author = {A. P. Aslla-Quispe and G. M. Cruz-Yupanqui and Roberto H. Miwa and J. D. S. Guerra},
doi = {10.1080/00150193.2023.2201765},
issn = {1563-5112},
year = {2023},
date = {2023-07-27},
urldate = {2023-07-27},
journal = {Ferroelectrics},
volume = {611},
number = {1},
pages = {13--24},
publisher = {Informa UK Limited},
keywords = {Condensed Matter Physics, Electronic, Optical and Magnetic Materials},
pubstate = {published},
tppubtype = {article}
}
@article{CrastodeLima_2023,
title = {Topological insulating phase arising in transition metal dichalcogenide alloy},
author = {F. Crasto de Lima and B Focassio and Roberto H. Miwa and Adalberto Fazzio},
url = {https://dx.doi.org/10.1088/2053-1583/acc670},
doi = {10.1088/2053-1583/acc670},
year = {2023},
date = {2023-04-01},
urldate = {2023-04-01},
journal = {2D Materials},
volume = {10},
number = {3},
pages = {035001},
publisher = {IOP Publishing},
abstract = {Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with of Se atoms substituted by Hg, Pt2HgSe3 (jacutingaite, a naturally occurring mineral) is a 2D topological insulator with a large bandgap. Based on ab-initio calculations, we investigate the energetic stability, and the topological transition in Pt(Hg x Se)2 as a function of alloy concentration, and the distribution of Hg atoms embedded in the PtSe2 host. Our findings reveal the dependence of the topological phase with respect to the alloy concentration and robustness with respect to the distribution of Hg. Through a combination of our ab-initio results and a defect wave function percolation model, we estimate the random alloy concentration threshold for the topological transition to be only . Our results expand the possible search for non-trivial topological phases in random alloy systems.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
@article{Silvestre2023,
title = {Nanoscale structural and electronic properties of cellulose/graphene interfaces},
author = {G. H. Silvestre and F. Crasto de Lima and J. S. Bernardes and Adalberto Fazzio and Roberto H. Miwa},
doi = {10.1039/d2cp04146d},
issn = {1463-9084},
year = {2023},
date = {2023-01-04},
urldate = {2023-01-04},
journal = {Phys. Chem. Chem. Phys.},
volume = {25},
number = {2},
pages = {1161--1168},
publisher = {Royal Society of Chemistry (RSC)},
abstract = {
keywords = {General Physics and Astronomy, Physical and Theoretical Chemistry},
pubstate = {published},
tppubtype = {article}
}
@article{doi:10.1021/acs.jpcc.3c03123,
title = {Bridging Borophene and Metal Surfaces: Structural, Electronic, and Electron Transport Properties},
author = {Wanderlã L. Scopel and F. Crasto de Lima and Pedro H. Souza and José E. Padilha and Roberto H. Miwa},
url = {https://doi.org/10.1021/acs.jpcc.3c03123},
doi = {10.1021/acs.jpcc.3c03123},
year = {2023},
date = {2023-01-01},
journal = {The Journal of Physical Chemistry C},
volume = {127},
number = {35},
pages = {17556-17566},
abstract = {Currently, solid interfaces composed of two-dimensional materials (2D) in contact with metal surfaces (m-surf) have been the subject of intense research, where the borophene bilayer (BBL) has been considered a prominent material for the development of electronic devices based on 2D platforms. In this work, we present a theoretical study of the energetic, structural, and electronic properties of the BBL/m-surf interface, with m-surf = Ag(111), Au(111), and Al(111) surfaces, and the electronic transport properties of BBL channels connected to the BBL/m-surf top contacts. We find that the BBL becomes metallized due to hybridization with the metal surface states, resulting in Ohmic contacts between BBL and m-surf. However, the projected wavefunctions indicate that the inner and top-most boron layers have a weaker interaction with the m-surf, thus retaining their semiconducting character. The net charge transfers reveal that BBL has become n-type (p-type) doped for m-surf = Ag and Al (= Au). A thorough structural characterization of the BBL/m-surf interface, using a series of simulations of X-ray photoelectron spectra, shows that the formation of the BBL/m-surf interface is characterized by a red shift of the B-1s spectra. Further electronic transport results revealed the emergence of a Schottky barrier between 0.1 and 0.2 eV between the BBL/m-surf contact and the BBL channels. We believe that our findings are timely, bringing important contributions to the applicability of BBLs for developing 2D electronic devices.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
@article{PhysRevMaterials.7.014001,
title = {Electronic and optical properties of Janus-like hexagonal monolayer materials of group IV-VI},
author = {Rafael Barbosa and Danilo Kuritza and Gabriel Perin and Roberto H. Miwa and R. B. Pontes and José E. Padilha},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.7.014001},
doi = {10.1103/PhysRevMaterials.7.014001},
year = {2023},
date = {2023-01-01},
urldate = {2023-01-01},
journal = {Phys. Rev. Mater.},
volume = {7},
issue = {1},
pages = {014001},
publisher = {American Physical Society},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
@workingpaper{lopes2023noncentrosymmetric,
title = {Noncentrosymmetric two-dimensional Weyl semimetals in porous Si/Ge structures},
author = {Emmanuel V. C. Lopes and Rogerio J. Baierle and Roberto H. Miwa and Tome M. Schmidt},
url = {https://arxiv.org/abs/2305.05756},
doi = {10.48550/arXiv.2305.05756},
year = {2023},
date = {2023-01-01},
urldate = {2023-01-01},
abstract = {In this work we predict a family of noncentrosymmetric two-dimensional (2D) Weyl semimetals composed by porous Ge and SiGe structures. These systems are energetically stable graphenylene-like structures with a buckling, spontaneously breaking the inversion symmetry. The nontrivial topological phase for these 2D systems occurs just below the Fermi level, resulting in nonvanishing Berry curvature around the Weyl nodes. The emerged Weyl semimetals are protected by C3 symmetry, presenting one-dimensional edge Fermi-arcs connecting Weyl points with opposite chiralities. Our findings complete the family of Weyl in condensed-matter physics, by predicting the first noncentrosymmetric class of 2D Weyl semimetals.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}
@workingpaper{deus2023unveiling,
title = {Unveiling the electronic properties of BiP3 triphosphide from bulk to heterostructures by first principles calculations},
author = {Dominike P. Andrade Deus and Igor S. S. Oliveira and Roberto H. Miwa and Erika L. Nascimento},
url = {https://arxiv.org/abs/2309.02216},
doi = {10.48550/arXiv.2309.02216},
year = {2023},
date = {2023-01-01},
urldate = {2023-01-01},
abstract = {Triphosphides, with a chemical formula of XP3 (X is a group IIIA, IVA, or VA element), have recently attracted much attention due to their great potential in several applications. Here, using density functional theory calculations, we describe for the first time the structural and electronic properties of the bulk bismuth triphosphide (BiP3). Phonon spectra and molecular dynamics simulations confirm that the 3D crystal of BiP3 is a metal thermodynamically stable with no bandgap. Unlike the bulk, the mono-, bi-, tri-, and tetra-layers of BiP3 are semiconductors with a bandgap ranging from 1.4 to 0.06 eV. However, stackings with more than five layers exhibit metallic behavior equal to the bulk. The results show that quantum confinement is a powerful tool for tuning the electronic properties of BiP3 triphosphide, making it suitable for technological applications. Building on this, the electronic properties of van der Waals heterostructure constructed by graphene (G) and the bip~monolayer (m-bip) were investigated. Our results show that the Dirac cone in graphene remains intact in this heterostructure. At the equilibrium interlayer distance, the G/m-BiP3 forms an n-type contact with a Schottky barrier height of 0.5 eV. It is worth noting that the SHB in the G/m-BiP3 heterostructure can be adjusted by changing the interlayer distance or applying a transverse electric field. Thus, we show that few-layers bip~is an interesting material for realizing nanoelectronic and optoelectronic devices and is an excellent option for designing Schottky nanoelectronic devices.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}