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

Abstract

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 \(d_0=3.326\) A. 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 \(d<d_0\), 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.