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.

进行第一性原理密度泛函理论计算，以研究局部剪切应变对具有拓扑线缺陷（LD-ZGNR）的之字形石墨烯纳米带的结构，机械和电子性能的影响。通过更改纳米带宽度N（N是拓扑线缺陷的左或右带中之字形链的数量）和变形位置，可以获得最佳位置。LD-ZGNR的机械性能（例如应力-应变曲线）表现出随应变的非线性行为，剪切模量强烈取决于纳米带宽度N和变形位置。此外，在局部剪切应变下，LD-ZGNR原子之间的强相互作用引起了系统电子性能的巨大变化。这项工作揭示了LD-ZGNR在局部剪切应变下的机理，