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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…
Exploring charge density distribution and electronic properties of hybrid organic-germanium layers
Flavio Bento de Oliveira, Erika Nascimento Lima, Andreia Luisa da Rosa +2
Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculat…
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…
Electronic and optical properties of Mn impurities in ultra-thin ZnO nanowires: insights from density-functional theory
A. L. Rosa, L. L. Tacca, E. N. Lima +1
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires w…