Band gap engineering in doped graphene nanoribbons: An ab initio approach

We present first principle study for stability and electronic properties of armchair graphene nanoribbons (AGNRs). We have investigated the stability and electronic properties of armchair graphene nanoribbons whose edges are doped with (i) s-type elements, Mg (ii) p-type elements, B and S, and (iii) 3d-type TMs, Ti and Mn, atoms using density functional theory. We predict that transition metals as substitutional dopant in AGNRs are energetically more favorable and minimize the band gap. The edges of the AGNRs are chemically more active and they can accommodate appropriate dopants to obtain different electronic properties having the same geometrical structure of the ribbon. Our results suggest that such materials can be used for nanoelectronic and spintronic applications.