Mechanical properties of C3N-BN hybrid nanosheets: Insights from molecular dynamics simulations

Abstract

Molecular dynamics simulations have been utilized to explore the mechanical properties of the C3N-BN hybrid nanosheet across varying temperatures and strain rates, as well as in the presence of two different types of defects: circular holes and single vacancy atoms introduced into the hybrid structure. The findings revealed that the hybrid material shows intermediate mechanical properties compared to pure C3N and BN. The mechanical characterization of the hybrid suggests that variations in mechanical parameters remain relatively stable across different strain rates. However, temperature changes significantly affect the mechanical properties of the hybrid, with the highest failure stress recorded as 123.70 (GPa), failure strain of 21.57 %, and Young's Modulus of 747.25 (GPa) at 100 Kelvin. Expanding the hole radius decreases failure stress by approximately 76 %, 56 %, and 82 % when holes are exerted in the interface, BN, and CN sides of the hybrid, respectively, and reduces Young's modulus by about 65 %, 67 %, and 66 %. Introducing circular holes within the BN domain enhanced the hybrid structure's strength and resilience, demonstrating BN's superiority over C3N. Therefore, placing holes in the BN region is recommended for achieving superior mechanical properties in such structures. The introduction of single-atom vacancies revealed that carbon vacancies induced a far more significant mechanical strength reduction than vacancies of other atoms.