The Graphene/Graphane Interface Energy and Implications for Defects
Recent theoretical work has shown that electronic properties of graphene sheets can be systematically modified by the partial hydrogenation of the sheets. Two possible perfect and distinct graphene/graphane interfaces (called zig-zag and armchair) have very different but potentially useful electronic properties which are nevertheless likely to be affected by the presence of defects. In an effort to evaluate their relative energetics and their potential for defects, the structure and energies of the zig-zag and armchair interfaces have been computed for infinite sheets of periodically alternating stripes of graphene and graphane ribbons of various widths. The presence of an interface causes significant strains in both the graphene and graphane regions, with both shear strains and area strains typically close to 1%. The associated large strain energies may lead to defects that relieve the strain but disrupt the lattice. The energies per unit length associated with the interfaces alone are approximately 0.12 eV/ for the zig-zag interface and 0.11 eV/ for the armchair. The large misfit strains and energies suggest that formation of strain-relieving defects at the interface should be highly favorable.