Mechanical and electronic properties of armchair graphene nanoribbons with symmetrically double-lines-doped BN under uniaxial tensile strain: Ab initio study

Abstract

The mechanical and electronic properties of armchair graphene nanoribbons (AGNRs) with symmetrically double-lines-doped BN under uniaxial tensile strain are systematically investigated using a first-principles method based on density functional theory. The results indicate that the edge position in the hybrid systems having the ribbon width of 9, 11, and 13 is most stable for BN doping and, by calculating some mechanical characteristics like stress, Poisson's ratio, and Young's modulus, their mechanical properties do not significantly vary by hexagonal BN (h-BN) doping. The relationship of strain and band gap shows that the electronic structures are sensitively changed by uniaxial tensile strain and mainly affected by the ribbon width and the h-BN doping position. It is shown that the BN doping can be an efficient way to modify the electronic properties without change of the mechanical properties in GNRs.