Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms

In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl-and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E-2D, which seems to be higher than those of graphene and H-doped ZGNRs. This is a consequence of the electronic structure of the system, particularly originating from strong interactions between the dopant atoms localized at the edges. The interaction between dopant atoms located at the edges is higher for Cl and lower for F and O atoms. This is the origin of the observed trend, in which E-Cl(2D) > E-F(2D) > E-O(2D) for all the analyzed ZGNRs.