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arXiv · 2006.00931

Exploring charge density distribution and electronic properties of hybrid organic-germanium layers

Flavio Bento de Oliveira·Erika Nascimento Lima·Andreia Luisa da Rosa·Mauricio Chagas da Silva·Thomas Frauenheim
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Abstract

Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculations. We show that the adsorption of these small groups retains the initially stable free-standing pristine buckled germanium nanostructures. Charge density and chemical bonding analysis show that the ligands are chemisorbed on the germanium layers. Finally we demosntrate that the dielectric properties of bare and ligand adsorbed germanene have a large anisotropy. Our findings of a finite gap shows open a path for rational design of nanostructures with possible applications in biosensors and solar cells.

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Flavio Bento de Oliveira, Erika Nascimento Lima, Andreia Luisa da Rosa, Mauricio Chagas da Silva, Thomas Frauenheim. 2020-06-01. Exploring charge density distribution and electronic properties of hybrid organic-germanium layers. https://doi.org/10.1039/d0cp03024d

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