51 citations · 87 across the 9 of their papers we have counts for
10 papers
Comprehensive First-Principles Investigation of the Structural, Mechanical, Electronic, and Optical Properties of Homoelemental Phase T-GaN Monolayer
Djardiel S. Gomes, Isaac M. Félix, Jorge O. A. L. Torres +3
The exploration of non-hexagonal two-dimensional topologies has opened new possibilities for tailoring the properties of group III-V monolayers beyond those accessible through conv…
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…
A Comparative Study of Structural Representations for 2D Materials: Insights from Dynamic Collision Fingerprint and Matminer
Raphael M. Tromer, Isaac M. Felix, Rafael Besse +2
In materials science, the selection of structural descriptors for machine learning protocols strongly influences predictive performance and the degree of physical interpretability…
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…
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…
Tuning the Electronic and Optical Properties of Two-Dimensional Diboron-Porphyrin by Strain Engineering: A Density Functional Theory Investigation
Isaac M. Felix Fabiano M. Andrade, Cristiano F. Woellner, Douglas S. Galvao +1
In the present work, we have carried out DFT simulations to investigate the electronic and optical properties of a porphyrin-based 2D crystal named 2D Diboron-Porphyrin (2DDP). We…
Lattice Thermal Conductivity of 2D Nanomaterials: A Simple Semi-Empirical Approach
R. M. Tromer, I. M. Felix, L. F. C. Pereira +3
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming t…
Hydrogen atom/molecule adsorption on 2D metallic porphyrin: A first-principles study
Raphael M. Tromer, Isaac M. Felix, Levi C. Felix +3
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, u…
Suppression of coherent thermal transport in quasiperiodic graphene-hBN superlattice ribbons
Isaac M. Felix, Luiz Felipe C. Pereira
Nanostructured superlattices are promising materials for novel electronic devices due to their adjustable physical properties. Periodic superlattices facilitate coherent phonon the…