Structural and electronic properties of functionalized germanene
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2020-06-09
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Universidade Federal de Goiás
Resumo
The study of two-dimensional (2D) materials has increasing interest after the discovery of
graphene whose property differed surprisingly from its three-dimensional form. 2D materials
have electrical properties of great interest for technological applications, and play a role in the
reduction of the dimensions of the electronic devices that are currently produced as well.
Graphene in its honeycomb structure has a zero gap, with conducing and valence bands being
degenerate at K and K’ points, forming cones. However, difficulties in carrying out and
adjusting a reasonable sizeable band gap in graphene is attracting increasing interest to other
two-dimensional materials. One of the promising material is a single layer of germanium, the
so-called germanene.
Recent investigations suggest that germanium layers react rapidly with the environment. This
may affect not only their electronic structure, but also their reactivity and optical properties.
Therefore one may search for ways of tuning the electronic properties of these twodimensional
layers. A promising route for tuning the electronic structure of bare layered
materials is the adsorption of organic molecules or functional groups. Recently, germanene
has been synthesized to create hybrid layers upon adsorption of organic ligands.
In this work, band gap tuning of organic ligands adsorbed on bidimensional
germanium monolayers 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. We claim that the stability of these structures stem
from both strain induced by the adsorption of this organic group and ligand-ligand
interactions. Our studies of a finite band gap form the way for a rational design of
germanium nanostructures, which can find applications in electronic devices.
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OLIVEIRA, F. B. Structural and electronic properties of functionalized germanene. 2020. 58 f. Dissertação (Mestrado em Física) - Universidade Federal de Goiás, Goiânia, 2020.