najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2020-11-6-685-689najo-384Research ArticleCHEMISTRY AND MATERIALS SCIENCEХИМИЯ И НАУКА О МАТЕРИАЛАХDependence of the electronic and crystal structure of a functionalized graphene on the concentration of chemically adsorbed fluorineBelenkovM. E.

Br. Kashirinykh, 129, Chelyabinsk, 454001

me.belenkov@gmail.comChernovV. M.

Br. Kashirinykh, 129, Chelyabinsk, 454001

Chelyabinsk State UniversityRussian Federation202029072025116685–689Copyright © Belenkov M.E., Chernov V.M., 20252025Belenkov M.E., Chernov V.M.Belenkov M.E., Chernov V.M.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/384

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.

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The authors declare that there are no conflicts of interest present.