First-principles study on effect of partially hydrogenation and fluorination on the mechanical and electronic properties of the graphene nanoribbon under tensile elastic strain

The effect of partially hydrogenation and fluorination on the mechanical and electronic properties of the graphene nanoribbon under strain is investigated using the density functional theory. [Display omitted] •Mechanical characteristics of fluorinated hybrid systems are smaller than others.•Partially middle fluorination of AGNR increase the band gap more than others.•Two bands (v1,v2) of AG3/FGA5/G3NR are almost in consistence.•F atoms play main role to localize the energy near the Fermi level. Using the density functional theory, we investigate the effect of partially hydrogenation and fluorination on the mechanical and electronic properties of the graphene nanoribbon under strains. The results demonstrate that stress and Young′s modulus of partially substituted hybrid systems by FGNR′s are smaller than those by GANR′s and FGANR′s. However, substitutions by FGNR′s increase the band gap of AGNRs more than ones by others, regardless of nanoroads and strains. Interestingly, for the hybrid system with 5-nanoroad of FGANR′s, two highest valence bands near Fermi level are almost in consistence, and the band widths get narrow according to increase of strain.