31 citations · 31 across the 6 of their papers we have counts for
6 papers
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…
Physicochemical Characterization of a New 2D Semiconductor Carbon Allotrope, C16: An Investigation via Density Functional Theory and Machine Learning-based Molecular Dynamics
Kleuton A. L. Lima, Rodrigo A. F. Alves, Elie A. Moujaes +4
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C, using Density Functional Theory and machine learning-base…
Raman Spectra and Excitonic Effects of the novel TaNiTe Monolayer
Alexandre C. Dias, Raphael M. Tromer, Humberto R. Gutiérrez +2
We have investigated the Raman spectrum and excitonic effects of the novel two-dimensional TaNiTe structure. The monolayer is an indirect band gap semiconductor with an…
On the mechanical, thermoelectric, and excitonic properties of Tetragraphene monolayer
Raphael M. Tromer, L. A. Ribeiro Júnior, Douglas S. Galvão +2
Two-dimensional carbon allotropes have attracted much attention due to their extraordinary optoelectronic and mechanical properties, which can be exploited for energy conversion an…
Theoretical chemistry of -graphyne: functionalization, symmetry breaking, and generation of Dirac-fermion mass
R. Longuinhos, E. A. Moujaes, S. S. Alexandre +1
We investigate the electronic structure and lattice stability of pristine and functionalized (with either hydrogen or oxygen) -graphyne systems. We identify lattice instabilitie…
On the inner Double-Resonance Raman scattering process in bilayer graphene
D. L. Mafra, E. A. Moujaes, R. W. Nunes +1
The dispersion of phonons and the electronic structure of graphene systems can be obtained experimentally from the double-resonance (DR) Raman features by varying the excitation la…