Impact of nitrogen atom clusters and void defects on graphene: a molecular dynamics investigation

Abstract Graphene’s exceptional mechanical properties are crucial for its integration into advanced technological applications. However, real-world synthesis and functionalization processes introduce structural modifications that can compromise its mechanical integrity. Nitrogen doping, while beneficial for electronic property tuning, often results in atomic clustering rather than uniform distribution, while concurrent void defect formation represents another common structural alteration during processing. This study systematically investigates the comparative effects of nitrogen atom clusters and equivalent-sized void defects on the mechanical behavior of graphene sheets through molecular dynamics simulations. The nitrogen clustering significantly degraded mechanical performance, almost similarly to random doping. In comparison, systems with equivalent-sized void defects showed lower stiffness and higher ductility than those with clusters. The study revealed distinct failure mechanisms between doped and defective configurations, with nitrogen clusters showing modified crack propagation patterns while voids acted as pronounced stress concentrators, leading to premature failure. However, this study also showed that defect morphology critically influences mechanical properties. These findings provide important insights for optimizing graphene synthesis and processing protocols, highlighting the differential mechanical risks associated with dopant clustering versus void formation. The results inform defect-tolerant design strategies for graphene-based nanoelectronics, composites, and sensors, where mechanical reliability is paramount for device performance and longevity.