First-principles study of electronic properties of AB-stacked bilayer armchair graphene nanoribbons under out-plane strain

In this work, we consider the effect of out-plane strain on the electronic properties of AB-stacked bilayer armchair graphene nanoribbons (BAGNRs) using density functional theory. At equilibrium, the interlayer distance of BAGNRs is d0= 3.326 Å. Our DFT calculations show that while the dependence of the band gap of 11-BAGNR on interlayer distance d is insignificant, especially in the case of the dOpenSPiltSPi d0, the band gap of 9- and 10-BAGNRs depends strongly on the interlayer distance d. The effect of out-plane strain on band structure, total energy, and total charge density of BAGNRs is also investigated and discussed. © 2017, Indian Association for the Cultivation of Science.