José E. Padilha

@article{Miwa2026,

title = {Thickness-Dependent Electronic and Transport Properties of PtSe _2 on Au(111)},

author = {Roberto H. Miwa and Danilo P. Kuritza and José E. Padilha and Rafael L. H. Freire and Felipe Crasto Lima and Adalberto Fazzio},

doi = {10.1021/acs.jpcc.5c07502},

issn = {1932-7455},

year  = {2026},

date = {2026-04-16},

urldate = {2026-04-16},

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

publisher = {American Chemical Society (ACS)},

abstract = {Among two-dimensional materials, platinum diselenide (PtSe2) has attracted interest for applications in electronic devices such as transistors and sensors, mainly due to the thickness dependence of its bandgap. Thus, understanding electronic confinement and transport properties in contact with metals is essential for device design. Here, using density functional theory, we investigated the structural, electronic, and electronic transport properties of monolayer (ML), bilayer (BL), and trilayer (TL) PtSe2 on Au(111), PtSe2-X/Au (X = ML, BL, TL). We find the emergence of a chemical interaction at the interface, leading to (i) ohmic contact, (ii) hole doping of PtSe2, and (iii) metallization of the contact layer. In PtSe2-ML/Au, the semiconductor ML becomes metallic, while in PtSe2–BL/Au and PtSe2-TL/Au, the top layers, which do not directly contact Au, become semimetallic. Transport calculations further reveal a thickness-dependent behavior of the electronic transmittance and Schottky barriers along the PtSe2-X channels in contact with the PtSe2-X/Au(111) leads. Based on this atomistic understanding, we propose a heterostructure, Au/PtSe2-TL/Au, where a metal–semiconductor transition can be tuned by mechanical strain. These results highlight the potential of few-layer PtSe2 for two-dimensional electronic devices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2026,

title = {An Atomistic Investigation of Cobalt’s Nanoindentation Response with An Angular Dependent Potential},

author = {Douglas S. Oliveira and Danilo P. Kuritza and José E. Padilha and Mônica A. Cotta},

doi = {10.1021/acsomega.5c11093},

issn = {2470-1343},

year  = {2026},

date = {2026-01-22},

urldate = {2026-01-22},

journal = {ACS Omega},

publisher = {American Chemical Society (ACS)},

abstract = {Cobalt and its alloys are essential in many advanced technologies and understanding their mechanical properties at the nanoscale is crucial for designing next-generation materials. In this work, an angular-dependent potential for cobalt was developed by fitting to a reference data set of atomic forces, energies, and stress tensors derived from first-principles density functional theory calculations. The potential’s performance was systematically evaluated against experimental data and two established classical potentials─an embedded-atom method potential and a modified embedded-atom method potential─across a range of structural, mechanical, thermal, and defect properties for both HCP and FCC phases, as well as the liquid state. The ADP model demonstrates a favorable balance between accuracy and computational cost, exhibiting a mean absolute percentage error of 6.3% for mechanical and elastic properties. Large-scale molecular dynamics simulations of nanoindentation on the (0001) basal plane of HCP cobalt were performed to investigate the atomistic mechanisms of plastic deformation. The simulations reveal that plasticity initiates with the nucleation of <a>-type dislocations on basal planes, followed by the activation of pyramidal <c+a> slip and a localized, reversible HCP-to-FCC phase transformation under high pressure. The critical shear stress for dislocation nucleation was found to decrease with increasing indenter radius, converging to a value of (13.7 ± 0.6) GPa.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{FrancoRibeiroReis2026,

title = {Electronic and optical properties of ultra-wide gap two-dimensional germanium dioxide},

author = {Rafael Franco Ribeiro Reis and Gabriel Gama Araújo and Danilo Kuritza and Jose Eduardo Padilha and Alexandre Cavalheiro Dias and Andreia Luisa Rosa and Renato Borges Pontes},

doi = {10.1088/1361-648x/ae3af7},

issn = {1361-648X},

year  = {2026},

date = {2026-01-20},

urldate = {2026-01-20},

journal = {J. Phys.: Condens. Matter},

publisher = {IOP Publishing},

abstract = {<jats:title>Abstract</jats:title> 

 <jats:p>We employ first principles density-functional theory (DFT) and the
Bethe-Salpeter equation (BSE) in the framework of tight-binding based
maximally localized Wannier functions (MLWF-TB) model to investigate
the electronic and optical properties of free-standing two-dimensional
(2D) germanium dioxide phases. All investigated 2D GeO2 polymorphs
exhibit ultra-wide band gaps (3.6–5.3 eV) and strong excitonic
effects, with valence bands tunable under strain. These features allow the design of materials with ultra large electronic gaps in low-dimensional systems,
making these materials promising for devices operation at higher
voltages and temperatures than conventional semiconductor materials.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Oliveira2025,

title = {Atomistic Modeling of Gap Nanowire Growth and Heat Transport via Interatomic Potential: Implications for Thermoelectric Applications},

author = {Douglas Soares Oliveira and Danilo P. Kuritza and Mariana Zavarize and Jose E. Padilha and Mônica Alonso Cotta},

doi = {10.1021/acsanm.5c01892},

issn = {2574-0970},

year  = {2025},

date = {2025-06-24},

urldate = {2025-06-24},

journal = {ACS Appl. Nano Mater.},

publisher = {American Chemical Society (ACS)},

abstract = {Atomistic simulations of gallium phosphide (GaP) nanomaterials are limited by the absence of reliable and publicly available interatomic potentials. In this work, we develop and parametrize a classical angular-dependent potential for GaP based on force-matching against density functional theory reference data, enabling accurate large-scale simulations of GaP-based nanoscale systems. The developed potential effectively reproduces essential structural, elastic, and energetic properties of bulk GaP in both zinc-blende and wurtzite phases, despite some deviations from experimental reference values. Through molecular dynamics simulations, we demonstrate the potential’s ability to describe key aspects of self-catalyzed vapor–liquid–solid growth in GaP nanowires, such as nucleation dynamics, temperature stability limits, and the influence of catalyst geometry. Furthermore, thermal transport simulations reveal that the model accurately captures qualitative trends regarding the impact of nanostructure size and surface morphology on thermal conductivity. Additionally, we investigate thermal rectification effects in telescopic GaP nanowires, observing measurable heat-flow asymmetries. These findings provide insights into phonon engineering strategies at the nanoscale, highlighting the relevance of GaP nanostructures for next-generation thermoelectric applications. The interatomic potential presented here will be made publicly available, offering a valuable computational tool for future investigations of GaP nanomaterials.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{daC.Dias2025,

title = {Catenary-like Rippled Biphenylene/Graphene Lateral Heterojunction},

author = {Victor M. S. C. Dias and Danilo P. Kuritza and Igor S. S. Oliveira and José E. Padilha and R. H. Miwa},

doi = {10.1021/acs.jpcc.5c01823},

issn = {1932-7455},

year  = {2025},

date = {2025-06-18},

urldate = {2025-06-18},

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

publisher = {American Chemical Society (ACS)},

abstract = {In this study, we conduct a first-principles analysis to explore the structural and electronic properties of curved biphenylene/graphene lateral junctions (BPN/G). We started our investigation focusing on the energetic stability of BPN/G by varying the width of the graphene region, BPN/G. The electronic structure of BPN/G reveals (i) the formation of metallic channels mostly localized along the BPN stripes, where (ii) the features of the energy bands near the Fermi level are ruled by the width (n) of the graphene regions, G. In the sequence, we find that the hydrogenation of BPN/G results in a semiconductor system with a catenary-like rippled geometry. The electronic states of the hydrogenated system are mainly confined in the curved G regions, and the dependence of the bandgap on the width of G is similar to that of hydrogenated armchair graphene nanoribbons. The effects of curvature on the electronic structure, analyzed in terms of external mechanical strain, revealed that the increase or decrease of the band gap is also dictated by the width of the G region. Further electronic transport calculations reveal a combination of strong transmission anisotropy and the emergence of negative differential resistance. Based on these findings, we believe that rippled biphenylene/graphene systems can be useful for the design of two-dimensional nanodevices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Souza2025,

title = {Spin-polarized nearly-free electron channels on fluorinated <mml:math xmlns:mml=},

author = {Pedro H. Souza and José E. Padilha and R. H. Miwa},

doi = {10.1103/physrevmaterials.9.054001},

issn = {2475-9953},

year  = {2025},

date = {2025-05-01},

journal = {Phys. Rev. Materials},

volume = {9},

number = {5},

publisher = {American Physical Society (APS)},

abstract = {Two-dimensional (2D) materials combined with surface nearly free electrons (NFE) have been considered quite interesting platforms to be exploited for the development of 2D electronic devices. Further incorporation of foreign elements adds a new degree of freedom to engineer both the electronic and magnetic properties of 2D materials. Here, we have performed an ab initio study of Ca2⁢N electrenes fully (i.e., both sides) adsorbed by fluorine (F⁡/Ca2⁢N/F) atoms. The NFE states are suppressed in these systems, followed by the appearance of a net magnetic moment localized in the nitrogen atoms intercalated by the fluorinated calcium layers. In the sequence, we have proposed lateral heterostructures combining F⁡/Ca2⁢N/F regions with pristine Ca2⁢N electrenes [(Ca2⁢N)⁢(F⁡/Ca2⁢N/F)]. We found that the magnetic moment of the fluorinated regions promotes the emergence of spin-polarized NFE states confined along the pristine (Ca2⁢N) stripes. Further electronic transport calculations reveal that the (F⁡/Ca2⁢N/F) regions act as spin-dependent scattering centers, or spin filter. We believe that these findings make an important contribution to the development of spintronic devices based on 2D electrides.},

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{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},

abstract = {We conducted comprehensive first-principles investigations of the structural, electronic, and optical properties of hexagonal 

Zn 

X 

 and 

Cd 

X 

 ( 

X = 

S 

, 

Se 

, 

Te 

) and their van der Waals heterostructures. Our results indicate that all materials are thermally and dynamically stable, in contrast to earlier works. Electronic structure calculations with a hybrid functional revealed that the bilayers 

Zn 

X 

 and 

Cd 

X 

 are characterized by a direct band gap (at the 

Γ 

 point), primarily lies within the visible spectrum of the sunlight (with an exception for ZnS). Moreover, we found the band edges (VBM/CBM of the bilayers) lying below/above the oxidation/reduction potentials ( 

E 

O 

2 

/ 

H 

2 

O 

/ 

E 

H 

+ 

/ 

H 

2 

) depending on the environment's pH. The effects of mechanical strain on the electronic properties of the bilayers have been thoroughly investigated, revealing an impressive tunability of the band gap, energy position of the band edges, and the ratio of the electron and hole effective masses. The calculated optical absorption spectra showed that the bilayers 

Zn 

X 

 and 

Cd 

X 

, with the exception of ZnS, absorb in the visible region. Besides that, we found exciton binding energies between 0.30 and 0.96 eV for ZnTe and CdS bilayers, confirming that the reduced screening effect in 2D systems leads to higher values of exciton binding energies. Furthermore, our results indicated that the ZnTe/CdS heterostructure exhibits a band gap within the visible sunlight spectra. The band edges are located in the bilayer ZnTe resulting in a type-I band offset. However, upon compressive strain, we verified the emergence of the type-II band alignment, as a result, the first absorption peak is redshifted and the exciton exciton wave function spreads out in both materials. Overall, our findings provide valuable insights into the potential of these materials for various technological applications in the fields of the photonics, photocatalysis, and optoelectronics.},

keywords = {},

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 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}

}