Inorganic graphenylene: An investigation of the influence of defects, temperature, and size on its mechanical properties

Abstract

This study investigates the mechanical properties of armchair and zigzag Inorganic Graphenylene (IGP) nanosheets through molecular dynamics (MD) simulations. We explore the influence of dimensionality, maintaining a constant ratio between the armchair and zigzag lengths of the nanosheet, as well as the effects of increasing the length of the nanosheet in the loading direction. Notably, armchair-oriented IGP nanosheets demonstrate a higher Young's modulus compared to their zigzag counterparts. Stress distribution analyses reveal that both configurations exhibit gradual and soft failure mechanisms under tensile loading. Additionally, the study examines the impact of temperature and vacancy defects on the mechanical properties, finding that elevated temperatures and the presence of defects lead to a reduction in Young's modulus for both orientations, with fractures occurring at shorter strain values.