Dependence of the electronic and crystal structure of a functionalized graphene on the concentration of chemically adsorbed fluorine
https://doi.org/10.17586/2220-8054-2020-11-6-685-689
Abstract
In this paper, we study the change in the fluorine-functionalized graphene layers depending on the fluorine concentration. Ab initio calculations were performed using the density functional theory method in the generalized gradient approximation. It was established that the metallic properties of the graphene layer become semiconducting after functionalization even at low concentrations of chemically adsorbed fluorine ∼ 10 at.%. The band gap increases from 0.11 to 3.09 eV with an increase of the amount of adsorbed fluorine.
Keywords
graphene,
fluorographene,
ab initio calculations,
chemical adsorption,
crystal structure,
electronic properties
Supporting agencies: The reported study was funded by Russian Foundation for Basic Research (RFBR), project number 20-32-90002.
About the Authors
M. E. Belenkov
Chelyabinsk State University
Russian Federation
Russian Federation
Br. Kashirinykh, 129, Chelyabinsk, 454001
V. M. Chernov
Chelyabinsk State University
Russian Federation
Russian Federation
Br. Kashirinykh, 129, Chelyabinsk, 454001
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For citations:
Belenkov M.E., Chernov V.M. Dependence of the electronic and crystal structure of a functionalized graphene on the concentration of chemically adsorbed fluorine. Nanosystems: Physics, Chemistry, Mathematics. 2020;11(6):685–689. https://doi.org/10.17586/2220-8054-2020-11-6-685-689
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