Characterization of the mechanical properties of N-triphenylene nanosheet under atomistic defect and thermal gradient by molecular dynamics simulations

Abstract

Carbon–nitrogen nanostructures are promising candidates for various technologies due to their unique behavior and potential applications, motivating extensive experimental and theoretical research. N-triphenylene-Graphdiyne (N-TPG) is a carbon–nitrogen nanostructure derived by doping nitrogen atoms into the Graphdiyne family. This work investigates the mechanical properties of N-TPG under tensile stress using molecular dynamics simulations. Initially, the tension distribution and failure locations are discussed, followed by an exploration of N-TPG's behavior under different temperature gradients. The study also introduces defect density in the structure to obtain more realistic properties. Finally, the investigation extends to nanoribbons to explore the effect of size. Young's modulus, ultimate stress, ultimate strain, and tensile toughness are reported under tensile stress. Results show that these properties decrease as the temperature increases in both the X and Y directions and as defect density increases. Young's modulus is about 16% larger in the X direction than in the Y direction at 300K, and the ultimate stress decreases by about 18% and 4% in uniaxial directions with increasing nanosheet dimensions. © The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025.