Molecular dynamics simulation approach to explore mechanical properties of graphene-polyaniline hybrid sheets

Abstract

The exploration of graphene-polyaniline (C3N) structures holds promise in multifunctional materials, offering tailored mechanical and electrical properties with applications from energy storage to electronic devices. However, their utilization across varying temperatures and the inevitability of defects pose challenges that require investigation to understand their mechanical behavior. Hence, we examined mechanical properties under the influence of increasing temperature, considering different types of defects including, single vacancies, divacancies, and Stone-Wales. Results demonstrate that fracture strength and strain of heterostructure are highly sensitive to increasing the temperature up to 1100 K. Remarkably samples with 35 % SVC exhibit fracture strength of 87 GPa, which is unprecedentedly higher than most of the typical heterostructures. In SVC-defected samples with increasing concentration, the most noticeable reduction in Young's modulus is observed. The results provide an insight into creating a heterostructure that could have desired mechanical properties though imperfect and defective for nanoelectronic devices.