Beryllium substitutional doping within graphene, graphene nanoribbons, and carbon nanotubes are investigated using first-principles density functional theory calculations. Nanoribbons with armchair and zigzag edges, semiconducting (10,0) and metallic (6,6) carbon nanotubes, and C60 fullerene structures are analyzed. Binding energy, doping energy, band structure, electronic density of states (DOS), and magnetic ordering are calculated. Our results demonstrate that conversely to perfect graphene, Be-doped graphene reveals a semiconducting behavior with an indirect band gap of 0.298 eV. Formation energy analysis reveals that Be into graphene and ribbons is more energetically favorable, but the energies involved are larger than those obtained for B-and N-doped nanocarbons. For nanoribbons, two different ways of incorporating the Be atom are explored (dopant placed in the center or edge), demonstrating that armchair nanoribbons preserve the semiconducting behavior with a reduced band-gap whereas that zigzag nanoribbons exhibit a half-metallic behavior with magnetic order along the edges. Results on Be-doping zigzag (10,0) semiconducting and armchair (6,6) metallic nanotubes and C60 fullerene reveal the appearance of additional electronic states around the Fermi level. We envisage that the present investigation could motivate the realization of future experiments to introduce Be into sp2 graphite-like lattice using high temperature chemical vapor deposition method.
All Science Journal Classification (ASJC) codes
- Materials Science(all)