72 citations · 133 across the 7 of their papers we have counts for
6 papers · 1 filter
Flat bands in ultra-wide gap two-dimensional germanium dioxide
Rafael Franco Ribeiro Reis, Gabriel Elyas Gama Araujo, Danilo Kuritza +3
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…
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…
Tuning electronic and optical properties of bismuth monolayers by molecular adsorption
Erika N. Lima, Andreia L. da Rosa, Renato. B. Pontes +3
We perform first-principles calculations of electronic and dielectric properties of bismuthene functionalized with small ligands using first-principle calculations. We show that al…
Electronic, optical and charge transfer properties of topologically protected states in hybrid bismuthene layers
Erika Nascimento Lima, Andreia Luisa da Rosa, Renato Borges Pontes +4
We have performed first-principles calculations of electronic and dielectric properties of single-layer bismuth (bismuthene) adsorbed with -COOH. We show that the Bi-COOH hybrid st…
Formation of Atomic Carbon Chains from Graphene Nanoribbons
Edwin Hobi, Renato B. Pontes, A. Fazzio +1
The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using it ab initio molecular dynamics. We show under what conditions it is possible to obta…
Barrierless procedure for substitutionally doping graphene sheets with boron atoms: ab initio calculations
Renato B. Pontes, A. Fazzio, Gustavo M. Dalpian
Using ab initio methods, we propose a simple and effective way to substitutionally dope graphene sheets with Boron. The method consists of selectively exposing each side of the gra…