21 citations · 112 across the 26 of their papers we have counts for
30 papers
Facet- and thickness-dependent band-edge alignment at ZrSe\texorpdfstring{}{3} surfaces: hybrid-functional calculations with spin-orbit coupling
Sandro G Holanda, Bruno Ipaves, Astrid Campos-Mata +4
Transition-metal trichalcogenides MX are quasi-one-dimensional van der Waals materials whose layers form through lateral chain binding, giving them an interlayer cleavage plane…
Machine-Learning Exploration of Defect Topologies and Thermodynamic Stability in Graphene with Atomic Vacancies
Marcos V. N. da Costa, José R. da M. Lima Filho, Kádila R. de S. Oliveira +2
Atomic vacancies and vacancy aggregates control the thermodynamic stability and the functional response of graphene, yet the configurational space spanned by many vacancies at vari…
Multiproperty Atomistic Characterization of a Synthesized Pyrazinic Nitrogen-Doped Porous Armchair Graphene Nanoribbon
Cicera M. V. de Araújo, Isaac de M. Félix, Willian F. Radel +4
Graphene nanoribbons (GNRs) obtained by on-surface synthesis combine a width-controlled band gap with atomic precision, making chemical decoration of their edges and interiors a pr…
Metallic Organometallic and Semiconducting Covalent Phases of Free-Standing -Graphdiyne Molecular Wires
Antony G. L. Rodrigues, Guilherme S. L. Fabris, Bruno Ipaves +3
One-dimensional carbon allotropes combining sp and sp2 hybridizations provide a versatile platform for atomically precise quantum wires with tunable electronic, vibrational, and me…
Ion-Engineered Insulator-to-Semiconductor Transition in Natural 2D Biotite
Dipanwita Mitra, Raphael B. de Oliveira, Guilherme S. L. Fabris +7
Naturally occurring layered silicates offer an abundant yet unexplored class of 2D materials, but their insulating nature limits their functional utility. Here, we demonstrate a ch…
CARBON-2D Topological Descriptor (C2DTD): An Interpretable and Physics-Informed Representation for Two-Dimensional Carbon Networks
Felipe Hawthorne, Marcelo Lopes Pereira Junior, Fabiano Manoel de Andrade +2
Two-dimensional (2D) carbon networks, from pristine graphene to defect-rich and amorphous monolayers, exhibit a complex structure-energy landscape governed not only by local bondin…
Endohedral Derivatives of the Recently Synthesized Two-Dimensional Fullerene Networks: Electronic and Optical Insights from First-Principles Calculations
Marcelo L. Pereira Junior, Raphael M. Tromer, Luiz A. Ribeiro Junior +1
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC), recently synthesized, has emerged as a stable carbon-based material with distinct structural and e…
Topology as a Design Variable for Multiproperty Engineering in Synthesized 4-5-6-8 Carbon Nanoribbons
Djardiel da S. Gomes, Isaac M. Felix, Lucas L. Lage +3
Nonbenzenoid carbon frameworks expand low-dimensional material design via controlled asymmetry. Here, we show the experimentally realized 4-5-6-8 carbon nanoribbon establishes a to…
Chalcogen Impurity Barriers in 2D Systems via Semi-Empirical/Machine Learning Modeling: A Survey over 4000 Materials
M. L. Pereira Junior, M. G. E. da Luz, P. Cesana +7
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface f…
Diamond-to-graphite transformation under hypersonic impact
Abhijit Biswas, Aniket Mote, Rajib Sahu +19
Diamond to graphite transformation is a complex kinetically driven process which has been studied under various conditions for its fundamental importance. We report the transformat…
Semiconducting nanotubes derived from a rectangular graphyne: a DFT study
Wjefferson Henrique da Silva Brandão, Anderson Gomes Vieira, Jonathan da Rocha Martins +3
Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is t…
Emergent Hierarchy in Localized States of Organic Quantum Chains
L. L. Lage, A. B. Félix, D. S. Gomes +2
Organic Quantum Chains (OQCs) represent a newly synthesized class of carbon-based nanostructures whose quasi-one-dimensional nature gives rise to unconventional electronic and tran…
From Glaphene to Glaphynes: A Hybridization of 2D Silica Glass and Graphynes
Guilherme S. L. Fabris, Raphael B. de Oliveira, Marcelo L. Pereira Junior +3
Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid…
A Concise Review of Recently Synthesized 2D Carbon Allotropes: Amorphous Carbon, Graphynes, Biphenylene and Fullerene Networks
Ricardo Paupitz, Alexandre F. Fonseca, Mizraim Bessa +6
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, cata…
Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
Guilherme S. L. Fabris, Bruno Ipaves, Raphael B. Oliveira +3
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted considerable attention due to their tunable structural, electronic, and spin-related properties, particu…
Novel 3D Pentagraphene Allotropes: Stability, Electronic, Mechanical, and Optical Properties
I. M. Félix, B. Ipaves, R. B. de Oliveira +5
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope,…
On the Electronic, Mechanical and Optical Properties of Superhard Cross-Linked Carbon Nanotubes (Tubulanes)
Raphael M. Tromer, Bruno Ipaves, Marcelo L. Pereira Junior +3
We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the…
Visible-Light Photocatalytic Degradation of Cresols using Sustainable 3D-Printed Bi4O5I2-Hematite Scaffold
Akash Rawat, Raphael B. de Oliveira, Tapas Pal +8
In photocatalysis, the reusability limit of catalysts can contribute to secondary pollution, posing ecological risks. Addressing this, the present study explores the integration of…
Defect Engineered Layer Dependent Nonlinear Optical Response in Two Dimensional Muscovite for Efficient Optical Limiting
Dipanwita Mitra, Guilherme S. L. Fabris, Raphael Benjamim +8
Light-matter interactions in two-dimensional (2D) materials have gained significant interest due to their distinctive optical and electronic properties. Recently, silicates have em…
Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon
Djardiel da S. Gomes, Isaac M. Felix, Willian F. Radel +3
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise contr…
Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene
Emanuel J. A. dos Santos, Rodrigo A. F. Alves, Alexandre C. Dias +3
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer l…
Lattice Thermal Conductivity of Sun-Graphyne from Reverse Nonequilibrium Molecular Dynamics Simulations
Isaac de Macêdo Felix, Raphael Matozo Tromer, Leonardo Dantas Machado +3
The thermal conductivity of two-dimensional (2D) materials is critical in determining their suitability for several applications, from electronics to thermal management. In this st…
Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations
Isaac M. Felix, Raphael M. Tromer, Leonardo D. Machado +3
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metalli…
Elastocaloric Effect in Graphene Kirigami
Luiz A. Ribeiro Junior, Marcelo L. Pereira Junior, Alexandre F. Fonseca
Kirigami, a traditional Japanese art of paper-cutting, has recently been explored for its elastocaloric effect (ECE) in kirigami-based materials (KMs), where applying strain induce…