Structural and electronic properties of single-side fluorinated graphene C4F under equibiaxial strains

Abstract We investigate the structural and electronic properties of the single-side fluorinated graphene C 4 F supercell under equibiaxial strains via first-principles calculations. The results show that, the fluorinated and non-fluorinated C atoms (C A and C B ) have two C–C bonds (C A –C B and C B –C B ) whose lengths decrease (increase) with increasing equibiaxial compressive (tensile) strain. Due to adsorption of F on C A , the bond angle of three adjacent C atoms C B –C A –C B is always smaller than C A –C B –C B under the same strain. The unstrained C 4 F supercell exhibits a direct band gap and undergoes the direct-to-indirect transition by applying equibiaxial compressive strains. While the band gap of C 4 F supercell increases slightly with the increasing equibiaxial tensile strain.