Effect of interlayer sp(3) bonds and nanopores on mechanical properties of vertically-stacked 2D heterostructures

L Fan and WJ Yao, MATERIALS RESEARCH EXPRESS, 6, 105618 (2019).

DOI: 10.1088/2053-1591/ab3c44

A vertically-stacked 2D heterostructure is established, before the geometric nanopores (circular and square) and interlayer sp(3) bonds are created in the vertically-stacked 2D heterostructures. By using molecular dynamics method, the Young's modulus of defective vertically- stacked 2D heterostructures in different cases have been studied, including sizes and positions of nanopores, and different sp(3) bonds fraction. The results show that the Young's modulus ofvertically-stacked 2D heterostructures decrease with the increase of nanopores size. In addition, when square nanopores are placed at different locations of vertically-stacked 2D heterostructures, Young's modulus of-vertically- stacked 2D heterostructures have changed greatly to do not follow the general tendency. The adverse effect of square nanopores on Young's modulus of vertically-stacked 2D heterostructures is stronger than that of circular nanopores. When square nanopores and interlayer sp(3) bonds coexist, the damage to heterostructures will be more significant, indicating that sp(3) bonds can be considered as a special defect. It provides a way to regulate the performance of hybrid structures (choosing the appropriate geometric nanopores and interlayer sp(3) bonds) according to the actual situation. In addition, it provides a reference for the application of nanopores in DNA detection.

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