Effects of local shear strain on the zigzag graphene nanoribbon with a topological line defect

Abstract

Abstract First-principles density functional theory calculations are performed to study the effects of local shear strain on the structural, mechanical and electronic properties of zigzag graphene nanoribbon with a topological line defect (LD-ZGNR). By changing the nanoribbon width N (N is the number of zigzag chains in the left or right ribbons of the topological line defect) and deformation positions, the optimal position is obtained. The mechanical properties of the LD-ZGNR such as stress-strain curves exhibit nonlinear behavior with strain, and the shear modulus is strongly dependent on the nanoribbon width N and deformation positions. Furthermore, the strong interactions among atoms of the LD-ZGNR under local shear strain induce dramatic changes to the electronic properties of the system. This work reveals mechanism of LD-ZGNR under local shear strain, and provides new idea and more accurate data for the design and application of graphene flexible elastic electronic devices.