Investigating the Effect of Geometric Defects and Vacancy in Graphene-Carbon Nitride Hybrid by Molecular Dynamics Simulation Method

Document Type : Original Article

Authors

Mehdi Beynaghi

Ali Dadrasi

Mohsen Taghi Zadeh

Department of Mechanical Engineering, Faculty of Engineering, Hakim Sabzevari University, Sabzevar, Iran

10.22067/jacsm.2025.92540.1323

Abstract

In this paper, the mechanical properties of hybrid structure of graphene-carbon nitride was investigated using molecular dynamics simulations. We studied the impact of vacancies and circular defects of various diameters on these properties. We analyzed circular defects with diameters of 1.8, 10.6, 16.4, and 2.24 Å in both armchair and zigzag directions using the Tersoff potential. The results indicate that the mechanical properties of the hybrid structure are inferior to those of graphene and carbon nitride individually. Additionally, the removal of nitrogen atoms had a more significant impact on mechanical properties. Increasing the diameter of the circular defect reduced the Young’s modulus from 802.23 GPa to 681.34 GPa in the armchair direction. Furthermore, fracture stress decreased by 31.19% and 45.15% in the zigzag and armchair directions, respectively. The results of this study showed that graphene-carbon nitride composite nanosheets can be introduced as a promising structure for mechanical and electrical applications.

Keywords

Graphene

Carbon nitride

Molecular dynamics

Mechanical properties

Nanostructure

Subjects

• Nano mechanics

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