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

• The nonplanar O-AGNRs are more stable without strain.
• The wider the ribbon, the higher the strength of the nonplanar O-AGNRs.
• Young’s modulus exhibits a nonlinear behavior with strain.
• The Poisson’s ratio shows a decreasing trend with tensile strain.
• Band gaps experience a direct and indirect transition and change their widths.

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 3n, 3n + 1, and 3n + 2.