Density Functional Theory Calculations of Electronic and Electrical Properties of Pure Graphene and Fluorine Graphene Sheets

Abstract

Gaussian View 5.0.8 code was used to design the pure graphene sheet GR1and the fluorine doped samples GR2 and GR3. The relaxation of these structureswas done using the SIESTA-trunk-462 code. All calculations are carried out usingGOLLUM code. The result shows the presence of fluorine atoms in the sheet hasno effect on the geometrical parameters of carbon-carbon bonds. Pure graphenesheet has zero band gap, high electronic softness and high electrical and thermalconductivities due to the multi channels of electron transport in comparison withthe two doped graphene sheets. The presence of fluorine atoms in the rings leadsto raise the energy gap and decrease the open channels of electron transfer. Theelectrical conductivity is decreasing linearly proportional to the number of addedfluorine atoms, the I-V curve of the studied graphene sheets is analyzed, the resultshows that the pure graphene sheet behave as pure resistance.