A first-principles study on uniaxial strain effects of nonplanar oxygen-functionalized armchair graphene nanoribbons

Abstract Based on extensive first-principles calculations, we report the equilibrium atomic configuration, mechanical and electronical properties of nonplanar oxygen-passivated armchair graphene nanoribbons (O-AGNRs) under uniaxial strain. We can get more stable and stiffer structures using uniaxial strain. The mechanical properties of the O-AGNRs such as Young’s modulus exhibits nonlinear behavior with strain, and Poisson’s ratio shows a decreasing trend with increasing tensile strain. In addition, under uniaxial strain the band gaps of the nonplanar O-AGNRs not only experience a transition between direct and indirect but also change their widths and can be classified into three families according to the ribbon width of 3 n , 3 n  + 1, and 3 n  + 2.