STUDY OF ELECTRONIC PROPERTIES OF FLUORINATED GRAPHENE WITH STONE-WALES DEFECTS USING DENSITY FUNCTIONAL THEORY

In the present paper, we have applied density functional theory to study adsorption of fluorine atoms on perfect and defective graphene sheets. The adsorption of fluorine atoms on graphene represents promising two-dimensional systems having interesting electronic properties. The graphene sheets with Stone–Wales (SW) defect, pentagon–heptagon pairs as topological defect (5-7-7-5) were considered.The calculations of adsorption energy showed that fluorine presents a more strong interaction with defective graphene rather than with perfect graphene sheet. It is found that fluorinated graphene with Stone-Wales defect is a semiconductor with a band gap of 3 eV. The results obtained in this paper are suitable for chemical sensing anddesigning of electronic devices based on graphene.