24 citations · 27 across the 12 of their papers we have counts for
13 papers
Transition-Metal Chalcogenide Nanowires: A First-Principles Study of Stability, Electronic Structure, and Mechanical Response
Danilo de Araújo Moura, Flavio Bento de Oliveira, Andreia Luisa da Rosa
Subnanometer transition-metal chalcogenide nanowires provide a one-dimensional platform in which electronic functionality and mechanical response can be tuned through chemical comp…
Engineering Excitons through Polymorphism and Dimensional Confinement in Low-Dimensional Tellurium
Gabriel Elyas Gama Araujo, Alexandre Cavalheiro Dias, Andreia Luisa da Rosa
The interplay between dimensionality, band-edge electronic structure, and electron-hole interactions governs the optical response of low-dimensional tellurium, yet the microscopic…
Chemical Control of Electronic Structure and Topology in Tellurium-Encapsulated Silicene
Gabriel Elyas Gama Araujo, Andre Luis de Oliveira Batista, Willian Oliveira Santos +3
We investigate chemical control of the electronic, optical, and topological properties of two-dimensional \ce{Si2X2Te2} (\ce{X} = \ce{B}, \ce{Al}, \ce{Ga}, and \ce{In}) monolayers…
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…
Electronic and optical and topological properties of defects in bismuthene
Gabriel Elyas Gama Araujo, Andreia Luisa da Rosa, Alexandre Cavalheiro Dias +1
In this work we use first principles density-functional theory and Bethe-Salpeter equation together with tight-binding based maximally localized wannier functions (MLWF-TB) to inve…
Hydrogen storage in pristine and Janus transition-metal dichalcogenide monolayers: electronic origins, coverage effects, and finite-temperature stability
Flavio Bento de Oliveira, Gabriel Elyas Gama Araujo, Andreia Luisa da Rosa
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional…
Magnetic interactions in doped silicene for spintronics
L. M. Gomes, A. L. da Rosa
Silicon is a material whose technological application is well established, and obtaining this material in nanostructured form increases its possibility of integration in current te…
Signature of excitonic insulators in phosphorene nanoribbons
A. F. P. de Oliveira, A. L. da Rosa, A. C. Dias
Phosphorene is a recently developed two-dimensional (2D) material that has attracted tremendous attention because of its unique anisotropic optical properties and quasi-one-dimensi…
Interaction of oxygen with pristine and defective MoS2 monolayers
Murilo Kendjy Onita, Flavio Bento de Oliveira, Andreia Luisa da Rosa
Atom controlled sub-nanometer MoS pores have been recently fabricated. Oxidative environments are of particular interest for MoS applications in electronics, sensing and en…
Stability of subnanometer MoS wires under realistic environment
Dominike A. P. de Deus, Daniel F. Souza, Andreia L. da Rosa +2
We carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption and diffusion on subnanometer MoS nanowires. The nanowires are robust again…
Pentaoctite phase: A new group V allotrope
Erika Nascimento Lima, Andreia Luisa da Rosa, Thomas Frauenheim
By performing firt-principles electronic calculations we propose new a phase of group-V allotropes of antimonene, arsenene and phosphorene in the pentaoctite structure. By calculat…
GW electronic structure calculations of Co doped ZnO
Dennis Franke, Michael Lorke, Thomas Frauenheim +1
Recently the point defect responsible for the intra-3 luminescence of cobalt in doped ZnO samples has been indentified\,\cite{pssb2019}. In this work we further extend our inves…
Many-Body electronic structure calculations of Eu doped ZnO
M. Lorke, T. Frauenheim, A. L. da Rosa
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body methods. In the absence of intrisic defects we find th…