Mechanical responses of pristine and defective C₃N nanosheets studied by molecular dynamics simulations

The purpose of this study is to investigate the mechanical properties of a new two-dimensional graphene like material, crystalline carbon nitride with the stoichiometry of C₃N. The extraordinary properties of C₃N make it an outstanding candidate for a wide variety of applications. In this work, the mechanical properties of C₃N nanosheets have been studied not only in the defect-free form, but also with critical defects such as line cracks and notches using molecular dynamics simulations. Different crack lengths and notch diameters were considered to predict the mechanical response at different temperatures under the uniaxial tensile loading. Our simulation results show that larger cracks and notches reduce the strength of the nanosheets. Moreover, it was shown the temperature rise has a weakening effect on the tensile strength of C₃N. Our study can provide useful information with respect to the thermo-mechanical properties of pristine and defective graphene like C₃N 2D material.