141 citations · 146 across the 5 of their papers we have counts for
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Chemical functionalization, electronic and dielectric properties of hybrid organic-tin layers
Andre Oliveira, Andreia Luisa da Rosa, Thomas Frauenheim
Band gap tuning and dielectric properties of small organic ligands adsorbed on tin monolayers (stanene) have been investigated using first-principles calculations. Charge density a…
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…
Hybrid density-functional theory calculations of electronic and optical properties of mercaptocarboxylic acids on ZnO surfaces
Dennis Franke, Michael Lorke, Thomas Frauenheim +1
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory c…
Hybrid density-functional theory calculations on surface effects in Co doped ZnO nanowires
A. L. Rosa, L. L. Tacca, Th. Frauenheim
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires.…