Bandgap engineering in Ga and P doped armchair graphene nanoribbons: DFT analysis

Abstract

The paper reports a study, on calculations performed through plane wave Density functional theory (DFT) combined with non-equilibrium Green's function (NEGF) formalism, to analyze the electronic and structural properties of armchair graphene nanoribbons (AGNR) doped with Phosphorous (P) (N type), and Gallium (Ga) (P type), with two different doping concentration viz 6.25% and 12.5%. It has been observed that (3, 0) Pristine AGNR exhibit a band gap of 1.06 eV. While, on doping with P, and Ga induce metallicity in AGNR, where with increasing doping concentration current increases linearly in Ga doped AGNR whereas, with increasing concentration of P, current decreases in P doped AGNR but AGNR remains Metallic. AGNRs with 6.25% doping concentration can be used as interconnect application due to linear rise in current and other counterparts can be used in electrode of transistor.